3-cyclopentyl-5-methyl-12-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-11-pyridin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

C28H29N7O — CID 167085382

IUPAC3-cyclopentyl-5-methyl-12-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-11-pyridin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESC=NN(C)c1ccc(-c2c(-c3cccnc3)[nH]c3ncc4c(c23)n(C2CCCC2)c(=O)n4C)cc1C
InChIInChI=1S/C28H29N7O/c1-17-14-18(11-12-21(17)34(4)29-2)23-24-26-22(33(3)28(36)35(26)20-9-5-6-10-20)16-31-27(24)32-25(23)19-8-7-13-30-15-19/h7-8,11-16,20H,2,5-6,9-10H2,1,3-4H3,(H,31,32)
InChIKeyLVOFCCLLGNBVBU-UHFFFAOYSA-N
MW479.59 g/mol
LogP5.42
Rot. Bonds5

About 3-cyclopentyl-5-methyl-12-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-11-pyridin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

3-cyclopentyl-5-methyl-12-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-11-pyridin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (PubChem CID 167085382) has the molecular formula C28H29N7O and a molecular weight of 479.59 g/mol. Its IUPAC name is 3-cyclopentyl-5-methyl-12-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-11-pyridin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.

Molecular Properties

Compound Name3-cyclopentyl-5-methyl-12-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-11-pyridin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
PubChem CID167085382
Molecular FormulaC28H29N7O
Molecular Weight479.59 g/mol
Exact Mass479.24
IUPAC Name3-cyclopentyl-5-methyl-12-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-11-pyridin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESC=NN(C)c1ccc(-c2c(-c3cccnc3)[nH]c3ncc4c(c23)n(C2CCCC2)c(=O)n4C)cc1C
InChIInChI=1S/C28H29N7O/c1-17-14-18(11-12-21(17)34(4)29-2)23-24-26-22(33(3)28(36)35(26)20-9-5-6-10-20)16-31-27(24)32-25(23)19-8-7-13-30-15-19/h7-8,11-16,20H,2,5-6,9-10H2,1,3-4H3,(H,31,32)
InChIKeyLVOFCCLLGNBVBU-UHFFFAOYSA-N
XLogP5.42
TPSA84.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.59
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-cyclopentyl-5-methyl-12-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-11-pyridin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one with MolForge

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Related Compounds

1-cyclopentyl-3-methyl-5-[4-(3-methylphenyl)-2-pyridin-3-yl-1H-imidazol-5-yl]benzimidazol-2-one
CID 23581461
3-cyclopentyl-11-[3-fluoro-1-(trihydroxymethyl)pyrazol-4-yl]-5-methyl-12-(1-propan-2-ylindazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 169191538
3-cyclopentyl-11-(2-fluoro-5-methyl-3-pyridinyl)-12-[4-(2-hydroxypropoxy)phenyl]-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 177039250
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
3-cyclopentyl-11-(3-fluoro-1-methylpyrazol-4-yl)-5-methyl-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methyl carbamate;(2S)-propane-1,2-diol
CID 177039198
3-cyclopentyl-12-[4-[(2S)-1-hydroxypropan-2-yl]oxyphenyl]-11-(3-methoxy-1-methylpyrazol-4-yl)-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 177039502
2-[4-[11-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile
CID 162432595
methyl N-[(1R,3R)-3-[12-[1-(2,2-difluoroethyl)indazol-5-yl]-11-[3-fluoro-1-(trideuteriomethyl)pyrazol-4-yl]-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclopentyl]carbamate
CID 169066334
methyl N-[(1R,3R)-3-[12-(4-fluorophenyl)-11-(3-methoxy-1-methylpyrazol-4-yl)-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclopentyl]carbamate
CID 169066337
(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
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
methyl N-[(14R,15S,17R)-26-(3-fluoro-1-methylpyrazol-4-yl)-20-methyl-19-oxo-13-oxa-8,9,18,20,23,25-hexazaheptacyclo[16.8.2.12,6.114,17.05,9.021,28.024,27]triaconta-1(26),2(30),3,5,7,21,23,27-octaen-15-yl]carbamate
CID 177039242

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-5-methyl-12-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-11-pyridin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The IUPAC name of 3-cyclopentyl-5-methyl-12-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-11-pyridin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (CID 167085382) is 3-cyclopentyl-5-methyl-12-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-11-pyridin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.
What is the SMILES notation for 3-cyclopentyl-5-methyl-12-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-11-pyridin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The canonical SMILES for 3-cyclopentyl-5-methyl-12-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-11-pyridin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is C=NN(C)c1ccc(-c2c(-c3cccnc3)[nH]c3ncc4c(c23)n(C2CCCC2)c(=O)n4C)cc1C.
What is the InChIKey of 3-cyclopentyl-5-methyl-12-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-11-pyridin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The InChIKey is LVOFCCLLGNBVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O/c1-17-14-18(11-12-21(17)34(4)29-2)23-24-26-22(33(3)28(36)35(26)20-9-5-6-10-20)16-31-27(24)32-25(23)19-8-7-13-30-15-19/h7-8,11-16,20H,2,5-6,9-10H2,1,3-4H3,(H,31,32).
What are the key properties of 3-cyclopentyl-5-methyl-12-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-11-pyridin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
3-cyclopentyl-5-methyl-12-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-11-pyridin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one has a molecular weight of 479.59 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-5-methyl-12-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-11-pyridin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is sourced from PubChem (CID 167085382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).