1,3-benzodioxol-5-yl-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone;3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide;[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone

C86H81N11O7 — CID 162041227

IUPAC1,3-benzodioxol-5-yl-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone;3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide;[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1ccc2[nH]cc(CCNC(=O)CCc3cn(-c4ccccc4)nc3-c3ccc4c(c3)OCO4)c2c1.Cc1ccccc1Cn1cc(-c2ccncc2)cc1C(=O)N1CCN(c2ccccc2)CC1.O=C(c1ccc2c(c1)OCO2)N1CCC(n2nc(-c3ccccc3)cc2-c2ccccc2)CC1
InChIInChI=1S/C30H28N4O3.C28H28N4O.C28H25N3O3/c1-20-7-10-26-25(15-20)22(17-32-26)13-14-31-29(35)12-9-23-18-34(24-5-3-2-4-6-24)33-30(23)21-8-11-27-28(16-21)37-19-36-27;1-22-7-5-6-8-24(22)20-32-21-25(23-11-13-29-14-12-23)19-27(32)28(33)31-17-15-30(16-18-31)26-9-3-2-4-10-26;32-28(22-11-12-26-27(17-22)34-19-33-26)30-15-13-23(14-16-30)31-25(21-9-5-2-6-10-21)18-24(29-31)20-7-3-1-4-8-20/h2-8,10-11,15-18,32H,9,12-14,19H2,1H3,(H,31,35);2-14,19,21H,15-18,20H2,1H3;1-12,17-18,23H,13-16,19H2
InChIKeyYXHNALYSKURAEN-UHFFFAOYSA-N
MW1380.66 g/mol
LogP15.64
Rot. Bonds17

About 1,3-benzodioxol-5-yl-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone;3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide;[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone

1,3-benzodioxol-5-yl-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone;3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide;[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 162041227) has the molecular formula C86H81N11O7 and a molecular weight of 1380.66 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone;3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide;[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone;3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide;[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID162041227
Molecular FormulaC86H81N11O7
Molecular Weight1380.66 g/mol
Exact Mass1379.63
IUPAC Name1,3-benzodioxol-5-yl-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone;3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide;[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1ccc2[nH]cc(CCNC(=O)CCc3cn(-c4ccccc4)nc3-c3ccc4c(c3)OCO4)c2c1.Cc1ccccc1Cn1cc(-c2ccncc2)cc1C(=O)N1CCN(c2ccccc2)CC1.O=C(c1ccc2c(c1)OCO2)N1CCC(n2nc(-c3ccccc3)cc2-c2ccccc2)CC1
InChIInChI=1S/C30H28N4O3.C28H28N4O.C28H25N3O3/c1-20-7-10-26-25(15-20)22(17-32-26)13-14-31-29(35)12-9-23-18-34(24-5-3-2-4-6-24)33-30(23)21-8-11-27-28(16-21)37-19-36-27;1-22-7-5-6-8-24(22)20-32-21-25(23-11-13-29-14-12-23)19-27(32)28(33)31-17-15-30(16-18-31)26-9-3-2-4-10-26;32-28(22-11-12-26-27(17-22)34-19-33-26)30-15-13-23(14-16-30)31-25(21-9-5-2-6-10-21)18-24(29-31)20-7-3-1-4-8-20/h2-8,10-11,15-18,32H,9,12-14,19H2,1H3,(H,31,35);2-14,19,21H,15-18,20H2,1H3;1-12,17-18,23H,13-16,19H2
InChIKeyYXHNALYSKURAEN-UHFFFAOYSA-N
XLogP15.64
TPSA179.13 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001380.66
LogP ≤ 515.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 1,3-benzodioxol-5-yl-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone;3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide;[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone with MolForge

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Related Compounds

US9765056, Example 68
CID 121363015
(2S,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-13-(1H-pyrazol-5-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 70683122
1-(1,3-benzodioxol-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indol-5-yl)butane-1,4-dione
CID 160049069
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(3-pyrazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 10140819
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(2-pyrazol-1-ylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 10276860
(2R,8R)-2-(1,3-benzodioxol-5-yl)-5-(pyrazol-1-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 69666204
10-(1,3-benzodioxol-5-yl)-N-(2-pyrazol-1-ylethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide
CID 91463874
N-(1H-indazol-5-yl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide;hydrochloride
CID 121363014
N-(4-hydroxyphenyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylindazol-5-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxamide
CID 121409663
N-[2-[4-[2-[cyclopropyl(pyridin-2-ylmethyl)carbamoyl]-6-(1H-pyrazol-4-yl)-1H-indol-3-yl]-2-methoxyphenoxy]ethyl]-3-(3-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
CID 123172551
(E)-3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
CID 142161733
5-[6-(piperidin-1-ylmethyl)-1,3-benzodioxol-5-yl]-N-pyridin-4-yl-1H-indazole-3-carboxamide
CID 156501640

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone;3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide;[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone;3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide;[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone (CID 162041227) is 1,3-benzodioxol-5-yl-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone;3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide;[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone;3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide;[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone;3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide;[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone is Cc1ccc2[nH]cc(CCNC(=O)CCc3cn(-c4ccccc4)nc3-c3ccc4c(c3)OCO4)c2c1.Cc1ccccc1Cn1cc(-c2ccncc2)cc1C(=O)N1CCN(c2ccccc2)CC1.O=C(c1ccc2c(c1)OCO2)N1CCC(n2nc(-c3ccccc3)cc2-c2ccccc2)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone;3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide;[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is YXHNALYSKURAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3.C28H28N4O.C28H25N3O3/c1-20-7-10-26-25(15-20)22(17-32-26)13-14-31-29(35)12-9-23-18-34(24-5-3-2-4-6-24)33-30(23)21-8-11-27-28(16-21)37-19-36-27;1-22-7-5-6-8-24(22)20-32-21-25(23-11-13-29-14-12-23)19-27(32)28(33)31-17-15-30(16-18-31)26-9-3-2-4-10-26;32-28(22-11-12-26-27(17-22)34-19-33-26)30-15-13-23(14-16-30)31-25(21-9-5-2-6-10-21)18-24(29-31)20-7-3-1-4-8-20/h2-8,10-11,15-18,32H,9,12-14,19H2,1H3,(H,31,35);2-14,19,21H,15-18,20H2,1H3;1-12,17-18,23H,13-16,19H2.
What are the key properties of 1,3-benzodioxol-5-yl-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone;3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide;[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone?
1,3-benzodioxol-5-yl-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone;3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide;[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 1380.66 g/mol, XLogP of 15.64, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone;3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide;[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 162041227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).