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;ethyl N-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-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

C106H104N22O12 — CID 157221389

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;ethyl N-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-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.CCOC(=O)Nc1nc2c(-c3ccccn3)cc(-c3ccc4c(c3)C(=O)N(C)C4)cc2[nH]1
InChIInChI=1S/C30H29N5O4.C28H32N6O3.C24H22N6O2.C24H21N5O3/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;1-3-32-24(31)28-23-26-20-12-16(11-18(21(20)27-23)19-6-4-5-9-25-19)14-7-8-15-13-29(2)22(30)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);4-12H,3,13H2,1-2H3,(H2,26,27,28,31)
InChIKeyATANTSQOCFWGTE-UHFFFAOYSA-N
MW1878.14 g/mol
LogP19.23
Rot. Bonds22

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;ethyl N-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-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;ethyl N-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-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 157221389) has the molecular formula C106H104N22O12 and a molecular weight of 1878.14 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;ethyl N-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-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;ethyl N-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-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 CID157221389
Molecular FormulaC106H104N22O12
Molecular Weight1878.14 g/mol
Exact Mass1876.82
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;ethyl N-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-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.CCOC(=O)Nc1nc2c(-c3ccccn3)cc(-c3ccc4c(c3)C(=O)N(C)C4)cc2[nH]1
InChIInChI=1S/C30H29N5O4.C28H32N6O3.C24H22N6O2.C24H21N5O3/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;1-3-32-24(31)28-23-26-20-12-16(11-18(21(20)27-23)19-6-4-5-9-25-19)14-7-8-15-13-29(2)22(30)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);4-12H,3,13H2,1-2H3,(H2,26,27,28,31)
InChIKeyATANTSQOCFWGTE-UHFFFAOYSA-N
XLogP19.23
TPSA419.49 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms140
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001878.14
LogP ≤ 519.23
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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;ethyl N-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-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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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;ethyl N-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-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;ethyl N-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-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 157221389) 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;ethyl N-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-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;ethyl N-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-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;ethyl N-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-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.CCOC(=O)Nc1nc2c(-c3ccccn3)cc(-c3ccc4c(c3)C(=O)N(C)C4)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;ethyl N-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-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 ATANTSQOCFWGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4.C28H32N6O3.C24H22N6O2.C24H21N5O3/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;1-3-32-24(31)28-23-26-20-12-16(11-18(21(20)27-23)19-6-4-5-9-25-19)14-7-8-15-13-29(2)22(30)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);4-12H,3,13H2,1-2H3,(H2,26,27,28,31).
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;ethyl N-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-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;ethyl N-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-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 1878.14 g/mol, XLogP of 19.23, 22 rotatable bonds, 9 hydrogen bond donors, and 23 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;ethyl N-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-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 157221389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).