2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]-N-cyclopentylacetamide

C25H29N3O4 — CID 95802779

IUPAC2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]-N-cyclopentylacetamide
SMILESCOc1cc2c(cc1OC)[C@H]1c3ccccc3N(CC(=O)NC3CCCC3)C(=O)N1CC2
InChIInChI=1S/C25H29N3O4/c1-31-21-13-16-11-12-27-24(19(16)14-22(21)32-2)18-9-5-6-10-20(18)28(25(27)30)15-23(29)26-17-7-3-4-8-17/h5-6,9-10,13-14,17,24H,3-4,7-8,11-12,15H2,1-2H3,(H,26,29)/t24-/m1/s1
InChIKeyTYVKCNVEFHOFSM-XMMPIXPASA-N
MW435.52 g/mol
LogP3.65
Rot. Bonds5

About 2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]-N-cyclopentylacetamide

2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]-N-cyclopentylacetamide (PubChem CID 95802779) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]-N-cyclopentylacetamide
PubChem CID95802779
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]-N-cyclopentylacetamide
SMILESCOc1cc2c(cc1OC)[C@H]1c3ccccc3N(CC(=O)NC3CCCC3)C(=O)N1CC2
InChIInChI=1S/C25H29N3O4/c1-31-21-13-16-11-12-27-24(19(16)14-22(21)32-2)18-9-5-6-10-20(18)28(25(27)30)15-23(29)26-17-7-3-4-8-17/h5-6,9-10,13-14,17,24H,3-4,7-8,11-12,15H2,1-2H3,(H,26,29)/t24-/m1/s1
InChIKeyTYVKCNVEFHOFSM-XMMPIXPASA-N
XLogP3.65
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]acetamide
CID 95802747
11,12-dimethoxy-5-methyl-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-6-one
CID 155805893
(1S)-N-[3-(cycloheptylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 41010137
N-(cyclopropylcarbamoyl)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 9288643
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 51434142
(3aR,7aR)-2-[3-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124804953
2-(3-amino-2-oxo-3H-indol-1-yl)-N-cyclohexylacetamide
CID 43255031
N-cyclopentyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]acetamide
CID 71703246
N-(cyclopentylcarbamoyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8760393
ethyl 4-[(2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl)amino]piperidine-1-carboxylate
CID 46247910
2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 22742765
N-cyclopentyl-2-[2-(2-methoxyphenyl)piperazin-1-yl]acetamide;hydrochloride
CID 120753414

Frequently Asked Questions

What is the IUPAC name of 2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]-N-cyclopentylacetamide?
The IUPAC name of 2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]-N-cyclopentylacetamide (CID 95802779) is 2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]-N-cyclopentylacetamide.
What is the SMILES notation for 2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]-N-cyclopentylacetamide?
The canonical SMILES for 2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]-N-cyclopentylacetamide is COc1cc2c(cc1OC)[C@H]1c3ccccc3N(CC(=O)NC3CCCC3)C(=O)N1CC2.
What is the InChIKey of 2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]-N-cyclopentylacetamide?
The InChIKey is TYVKCNVEFHOFSM-XMMPIXPASA-N. The full InChI is InChI=1S/C25H29N3O4/c1-31-21-13-16-11-12-27-24(19(16)14-22(21)32-2)18-9-5-6-10-20(18)28(25(27)30)15-23(29)26-17-7-3-4-8-17/h5-6,9-10,13-14,17,24H,3-4,7-8,11-12,15H2,1-2H3,(H,26,29)/t24-/m1/s1.
What are the key properties of 2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]-N-cyclopentylacetamide?
2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]-N-cyclopentylacetamide has a molecular weight of 435.52 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]-N-cyclopentylacetamide is sourced from PubChem (CID 95802779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).