4-[(1S,6S,7S)-3,5-dioxo-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile

C30H21N5O3 — CID 69306588

IUPAC4-[(1S,6S,7S)-3,5-dioxo-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile
SMILESN#Cc1ncc(N2C(=O)[C@@H]3[C@@H]4C[C@@H](CN4C(=O)c4ccc(-c5ccccc5)cc4)N3C2=O)c2ccccc12
InChIInChI=1S/C30H21N5O3/c31-15-24-22-8-4-5-9-23(22)26(16-32-24)35-29(37)27-25-14-21(34(27)30(35)38)17-33(25)28(36)20-12-10-19(11-13-20)18-6-2-1-3-7-18/h1-13,16,21,25,27H,14,17H2/t21-,25-,27-/m0/s1
InChIKeyBKBPUDSMGVCNBG-NOOLENRPSA-N
MW499.53 g/mol
LogP4.21
Rot. Bonds3

About 4-[(1S,6S,7S)-3,5-dioxo-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile

4-[(1S,6S,7S)-3,5-dioxo-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile (PubChem CID 69306588) has the molecular formula C30H21N5O3 and a molecular weight of 499.53 g/mol. Its IUPAC name is 4-[(1S,6S,7S)-3,5-dioxo-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name4-[(1S,6S,7S)-3,5-dioxo-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile
PubChem CID69306588
Molecular FormulaC30H21N5O3
Molecular Weight499.53 g/mol
Exact Mass499.16
IUPAC Name4-[(1S,6S,7S)-3,5-dioxo-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile
SMILESN#Cc1ncc(N2C(=O)[C@@H]3[C@@H]4C[C@@H](CN4C(=O)c4ccc(-c5ccccc5)cc4)N3C2=O)c2ccccc12
InChIInChI=1S/C30H21N5O3/c31-15-24-22-8-4-5-9-23(22)26(16-32-24)35-29(37)27-25-14-21(34(27)30(35)38)17-33(25)28(36)20-12-10-19(11-13-20)18-6-2-1-3-7-18/h1-13,16,21,25,27H,14,17H2/t21-,25-,27-/m0/s1
InChIKeyBKBPUDSMGVCNBG-NOOLENRPSA-N
XLogP4.21
TPSA97.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(1S,6S,7S)-3,5-dioxo-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile with MolForge

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Related Compounds

4-[(6S)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile
CID 71058745
(1R,6S)-4-(1-cyanoisoquinolin-4-yl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
CID 89226649
4-[8-(1,2-oxazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile
CID 22244351
4-[(1S,7S)-8-[4-fluoro-3-(trifluoromethyl)benzoyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile
CID 70022696
(1S,6R,7S)-8-(4-fluorobenzoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 23397926
8-(3-bromobenzoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 22244339
5-[(1R,6S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile
CID 71051682
5-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile
CID 23599302
2-chloro-3-methyl-4-[8-(3-methylbenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile
CID 22244200
4-(4-cyanonaphthalen-1-yl)-N-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 22244313
(1S,6S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid
CID 23599068
4-[(1S,6S,7S)-8-(3-bromobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile
CID 23599121

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,6S,7S)-3,5-dioxo-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile?
The IUPAC name of 4-[(1S,6S,7S)-3,5-dioxo-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile (CID 69306588) is 4-[(1S,6S,7S)-3,5-dioxo-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile.
What is the SMILES notation for 4-[(1S,6S,7S)-3,5-dioxo-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile?
The canonical SMILES for 4-[(1S,6S,7S)-3,5-dioxo-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile is N#Cc1ncc(N2C(=O)[C@@H]3[C@@H]4C[C@@H](CN4C(=O)c4ccc(-c5ccccc5)cc4)N3C2=O)c2ccccc12.
What is the InChIKey of 4-[(1S,6S,7S)-3,5-dioxo-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile?
The InChIKey is BKBPUDSMGVCNBG-NOOLENRPSA-N. The full InChI is InChI=1S/C30H21N5O3/c31-15-24-22-8-4-5-9-23(22)26(16-32-24)35-29(37)27-25-14-21(34(27)30(35)38)17-33(25)28(36)20-12-10-19(11-13-20)18-6-2-1-3-7-18/h1-13,16,21,25,27H,14,17H2/t21-,25-,27-/m0/s1.
What are the key properties of 4-[(1S,6S,7S)-3,5-dioxo-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile?
4-[(1S,6S,7S)-3,5-dioxo-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile has a molecular weight of 499.53 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,6S,7S)-3,5-dioxo-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile is sourced from PubChem (CID 69306588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).