ethyl N-[6-[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea

C82H83N17O9 — CID 159992395

IUPACethyl N-[6-[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ccccn3)cc(-c3ccc4c(c3)C(=O)N(C)C4)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ccccn3)cc(-c3cc(C)n(C(C)c4cccc(OC)c4)c(=O)c3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ccccn3)cc(-c3cc(C)n(CC4CCCN4CC)c(=O)c3)cc2[nH]1
InChIInChI=1S/C30H29N5O4.C28H32N6O3.C24H22N6O2/c1-5-39-30(37)34-29-32-26-16-22(15-24(28(26)33-29)25-11-6-7-12-31-25)21-13-18(2)35(27(36)17-21)19(3)20-9-8-10-23(14-20)38-4;1-4-33-12-8-9-21(33)17-34-18(3)13-19(16-25(34)35)20-14-22(23-10-6-7-11-29-23)26-24(15-20)30-27(31-26)32-28(36)37-5-2;1-3-25-24(32)29-23-27-20-12-16(11-18(21(20)28-23)19-6-4-5-9-26-19)14-7-8-15-13-30(2)22(31)17(15)10-14/h6-17,19H,5H2,1-4H3,(H2,32,33,34,37);6-7,10-11,13-16,21H,4-5,8-9,12,17H2,1-3H3,(H2,30,31,32,36);4-12H,3,13H2,1-2H3,(H3,25,27,28,29,32)
InChIKeyOHCPFRIUCZIAJF-UHFFFAOYSA-N
MW1450.68 g/mol
LogP14.78
Rot. Bonds18

About ethyl N-[6-[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea

ethyl N-[6-[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea (PubChem CID 159992395) has the molecular formula C82H83N17O9 and a molecular weight of 1450.68 g/mol. Its IUPAC name is ethyl N-[6-[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Nameethyl N-[6-[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
PubChem CID159992395
Molecular FormulaC82H83N17O9
Molecular Weight1450.68 g/mol
Exact Mass1449.66
IUPAC Nameethyl N-[6-[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ccccn3)cc(-c3ccc4c(c3)C(=O)N(C)C4)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ccccn3)cc(-c3cc(C)n(C(C)c4cccc(OC)c4)c(=O)c3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ccccn3)cc(-c3cc(C)n(CC4CCCN4CC)c(=O)c3)cc2[nH]1
InChIInChI=1S/C30H29N5O4.C28H32N6O3.C24H22N6O2/c1-5-39-30(37)34-29-32-26-16-22(15-24(28(26)33-29)25-11-6-7-12-31-25)21-13-18(2)35(27(36)17-21)19(3)20-9-8-10-23(14-20)38-4;1-4-33-12-8-9-21(33)17-34-18(3)13-19(16-25(34)35)20-14-22(23-10-6-7-11-29-23)26-24(15-20)30-27(31-26)32-28(36)37-5-2;1-3-25-24(32)29-23-27-20-12-16(11-18(21(20)28-23)19-6-4-5-9-26-19)14-7-8-15-13-30(2)22(31)17(15)10-14/h6-17,19H,5H2,1-4H3,(H2,32,33,34,37);6-7,10-11,13-16,21H,4-5,8-9,12,17H2,1-3H3,(H2,30,31,32,36);4-12H,3,13H2,1-2H3,(H3,25,27,28,29,32)
InChIKeyOHCPFRIUCZIAJF-UHFFFAOYSA-N
XLogP14.78
TPSA319.28 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001450.68
LogP ≤ 514.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Analyze ethyl N-[6-[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea with MolForge

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Related Compounds

Velpatasvir
CID 67683363
methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67681739
methyl N-[(1R)-2-[(2S)-2-[5-[6-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67682380
methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67682413
methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67682880
2-Desmethyl-3-methylvelpatasvir
CID 86688348
methyl {(2S)-1-[(2S,5 S)-2-(9-{2-[(2S,4S)-1-{(2R)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl}-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate
CID 86688381
methyl N-[(1S)-2-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 87174426
(2R)-2-(diethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 88577755
methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(5-pentyl-2-bicyclo[2.2.2]octanyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127044298
methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-pyridin-3-ylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127048226
methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4-pyrimidin-5-ylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127048244

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea?
The IUPAC name of ethyl N-[6-[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea (CID 159992395) is ethyl N-[6-[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for ethyl N-[6-[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea?
The canonical SMILES for ethyl N-[6-[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-c3ccccn3)cc(-c3ccc4c(c3)C(=O)N(C)C4)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ccccn3)cc(-c3cc(C)n(C(C)c4cccc(OC)c4)c(=O)c3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ccccn3)cc(-c3cc(C)n(CC4CCCN4CC)c(=O)c3)cc2[nH]1.
What is the InChIKey of ethyl N-[6-[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea?
The InChIKey is OHCPFRIUCZIAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4.C28H32N6O3.C24H22N6O2/c1-5-39-30(37)34-29-32-26-16-22(15-24(28(26)33-29)25-11-6-7-12-31-25)21-13-18(2)35(27(36)17-21)19(3)20-9-8-10-23(14-20)38-4;1-4-33-12-8-9-21(33)17-34-18(3)13-19(16-25(34)35)20-14-22(23-10-6-7-11-29-23)26-24(15-20)30-27(31-26)32-28(36)37-5-2;1-3-25-24(32)29-23-27-20-12-16(11-18(21(20)28-23)19-6-4-5-9-26-19)14-7-8-15-13-30(2)22(31)17(15)10-14/h6-17,19H,5H2,1-4H3,(H2,32,33,34,37);6-7,10-11,13-16,21H,4-5,8-9,12,17H2,1-3H3,(H2,30,31,32,36);4-12H,3,13H2,1-2H3,(H3,25,27,28,29,32).
What are the key properties of ethyl N-[6-[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea?
ethyl N-[6-[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea has a molecular weight of 1450.68 g/mol, XLogP of 14.78, 18 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 159992395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).