(1S,9R)-11-[1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C27H24N4O3 — CID 100628911

IUPAC(1S,9R)-11-[1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1cn(Cc2ccncc2)c(=O)c2ccccc12)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C27H24N4O3/c32-25-7-3-6-24-20-12-19(15-31(24)25)14-29(16-20)27(34)23-17-30(13-18-8-10-28-11-9-18)26(33)22-5-2-1-4-21(22)23/h1-11,17,19-20H,12-16H2/t19-,20+/m1/s1
InChIKeyHRIXOCFMOJEHEU-UXHICEINSA-N
MW452.51 g/mol
LogP2.87
Rot. Bonds3

About (1S,9R)-11-[1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-[1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 100628911) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is (1S,9R)-11-[1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R)-11-[1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID100628911
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name(1S,9R)-11-[1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1cn(Cc2ccncc2)c(=O)c2ccccc12)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C27H24N4O3/c32-25-7-3-6-24-20-12-19(15-31(24)25)14-29(16-20)27(34)23-17-30(13-18-8-10-28-11-9-18)26(33)22-5-2-1-4-21(22)23/h1-11,17,19-20H,12-16H2/t19-,20+/m1/s1
InChIKeyHRIXOCFMOJEHEU-UXHICEINSA-N
XLogP2.87
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,9R)-11-[1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

11-(1-oxo-2-propan-2-ylisoquinoline-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163041434
11-(naphthalene-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084370
(1S,9R)-11-(3-methyl-4-oxophthalazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 100626316
(1S,9R)-11-(1H-indole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 51896488
(1S,9S)-11-[2-(4-oxoquinazolin-3-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98206211
11-(2-methoxypyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084411
(1R,9S)-11-(2-chloro-5-hydroxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 126815096
11-(3-chloro-1-benzothiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 4262312
(1R,9S)-11-(3-phenylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6546067
11-(3-phenylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3556996
11-[1-[(4-fluorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 43996063
(1R,9S)-11-(2,2,2-trichloroacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6574328

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9R)-11-[1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 100628911) is (1S,9R)-11-[1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R)-11-[1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9R)-11-[1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1cn(Cc2ccncc2)c(=O)c2ccccc12)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (1S,9R)-11-[1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is HRIXOCFMOJEHEU-UXHICEINSA-N. The full InChI is InChI=1S/C27H24N4O3/c32-25-7-3-6-24-20-12-19(15-31(24)25)14-29(16-20)27(34)23-17-30(13-18-8-10-28-11-9-18)26(33)22-5-2-1-4-21(22)23/h1-11,17,19-20H,12-16H2/t19-,20+/m1/s1.
What are the key properties of (1S,9R)-11-[1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9R)-11-[1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 452.51 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-11-[1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 100628911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).