1-[4-[5-methyl-11-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3-(oxan-4-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]phenyl]cyclopropane-1-carbonitrile

C37H40N6O4S — CID 162432469

IUPAC1-[4-[5-methyl-11-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3-(oxan-4-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]phenyl]cyclopropane-1-carbonitrile
SMILESCn1c(=O)n(C2CCOCC2)c2c3c(-c4ccc(C5(C#N)CC5)cc4)c(-c4ccc(CN5CCC(S(C)(=O)=O)CC5)cc4)[nH]c3ncc21
InChIInChI=1S/C37H40N6O4S/c1-41-30-21-39-35-32(34(30)43(36(41)44)28-13-19-47-20-14-28)31(25-7-9-27(10-8-25)37(23-38)15-16-37)33(40-35)26-5-3-24(4-6-26)22-42-17-11-29(12-18-42)48(2,45)46/h3-10,21,28-29H,11-20,22H2,1-2H3,(H,39,40)
InChIKeyTVJRNLWQQMOFEP-UHFFFAOYSA-N
MW664.83 g/mol
LogP5.47
Rot. Bonds7

About 1-[4-[5-methyl-11-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3-(oxan-4-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]phenyl]cyclopropane-1-carbonitrile

1-[4-[5-methyl-11-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3-(oxan-4-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 162432469) has the molecular formula C37H40N6O4S and a molecular weight of 664.83 g/mol. Its IUPAC name is 1-[4-[5-methyl-11-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3-(oxan-4-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[5-methyl-11-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3-(oxan-4-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]phenyl]cyclopropane-1-carbonitrile
PubChem CID162432469
Molecular FormulaC37H40N6O4S
Molecular Weight664.83 g/mol
Exact Mass664.28
IUPAC Name1-[4-[5-methyl-11-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3-(oxan-4-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]phenyl]cyclopropane-1-carbonitrile
SMILESCn1c(=O)n(C2CCOCC2)c2c3c(-c4ccc(C5(C#N)CC5)cc4)c(-c4ccc(CN5CCC(S(C)(=O)=O)CC5)cc4)[nH]c3ncc21
InChIInChI=1S/C37H40N6O4S/c1-41-30-21-39-35-32(34(30)43(36(41)44)28-13-19-47-20-14-28)31(25-7-9-27(10-8-25)37(23-38)15-16-37)33(40-35)26-5-3-24(4-6-26)22-42-17-11-29(12-18-42)48(2,45)46/h3-10,21,28-29H,11-20,22H2,1-2H3,(H,39,40)
InChIKeyTVJRNLWQQMOFEP-UHFFFAOYSA-N
XLogP5.47
TPSA126.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.83
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-[5-methyl-11-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3-(oxan-4-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]phenyl]cyclopropane-1-carbonitrile with MolForge

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Related Compounds

8-[(3R)-1-acetylpyrrolidin-3-yl]-6-methyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-1-phenyl-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one
CID 162426628
1'-(1-acetylpiperidin-4-yl)-10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-azetidine]-11-one
CID 164943734
8-(4-methoxyphenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one
CID 162426668
5-methyl-11-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 162432529
8-(4-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one
CID 162426618
10-methyl-4-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-oxane]-11-one
CID 167175390
2-amino-5-(2-methoxyphenyl)-6-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 164551753
2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridine-8-carbonitrile
CID 162426587
(10S)-6-fluoro-22-(3-fluoro-1-methylpyrazol-4-yl)-16-methyl-9-oxa-14,16,19,21-tetrazahexacyclo[12.8.2.22,5.110,13.017,24.020,23]heptacosa-1(22),2(27),3,5(26),17,19,23-heptaen-15-one
CID 177039260
N-[4-[3-cyclopentyl-11-(3-fluoro-1-methylpyrazol-4-yl)-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]phenyl]-2-hydroxyacetamide
CID 177039286
4-[3-iodo-10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]benzoic acid
CID 162740397
(10S)-22-(3-fluoro-1-methylpyrazol-4-yl)-6-hydroxy-16-methyl-9-oxa-14,16,19,21-tetrazahexacyclo[12.8.2.22,5.110,13.017,24.020,23]heptacosa-1(22),2(27),3,5(26),17,19,23-heptaen-15-one;methyl carbamate
CID 177039346

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-methyl-11-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3-(oxan-4-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[5-methyl-11-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3-(oxan-4-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]phenyl]cyclopropane-1-carbonitrile (CID 162432469) is 1-[4-[5-methyl-11-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3-(oxan-4-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[5-methyl-11-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3-(oxan-4-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[5-methyl-11-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3-(oxan-4-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]phenyl]cyclopropane-1-carbonitrile is Cn1c(=O)n(C2CCOCC2)c2c3c(-c4ccc(C5(C#N)CC5)cc4)c(-c4ccc(CN5CCC(S(C)(=O)=O)CC5)cc4)[nH]c3ncc21.
What is the InChIKey of 1-[4-[5-methyl-11-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3-(oxan-4-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is TVJRNLWQQMOFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N6O4S/c1-41-30-21-39-35-32(34(30)43(36(41)44)28-13-19-47-20-14-28)31(25-7-9-27(10-8-25)37(23-38)15-16-37)33(40-35)26-5-3-24(4-6-26)22-42-17-11-29(12-18-42)48(2,45)46/h3-10,21,28-29H,11-20,22H2,1-2H3,(H,39,40).
What are the key properties of 1-[4-[5-methyl-11-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3-(oxan-4-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]phenyl]cyclopropane-1-carbonitrile?
1-[4-[5-methyl-11-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3-(oxan-4-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 664.83 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-methyl-11-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3-(oxan-4-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 162432469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).