(3S)-3-[1-hydroxy-2-[6-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C32H39N3O6 — CID 155269423

IUPAC(3S)-3-[1-hydroxy-2-[6-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCOC1C[C@H]2CC[C@@H](C1)N2C(=O)c1ccc2c(c1)C(C)(C)CN(CC(O)[C@@H]1Cc3ccccc3CN1C(=O)O)C2=O
InChIInChI=1S/C32H39N3O6/c1-32(2)18-33(17-28(36)27-13-19-6-4-5-7-21(19)16-34(27)31(39)40)30(38)25-11-8-20(12-26(25)32)29(37)35-22-9-10-23(35)15-24(14-22)41-3/h4-8,11-12,22-24,27-28,36H,9-10,13-18H2,1-3H3,(H,39,40)/t22-,23+,24?,27-,28?/m0/s1
InChIKeyDHLVRJNYZWJRBK-BNCCRVOJSA-N
MW561.68 g/mol
LogP3.67
Rot. Bonds5

About (3S)-3-[1-hydroxy-2-[6-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

(3S)-3-[1-hydroxy-2-[6-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 155269423) has the molecular formula C32H39N3O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is (3S)-3-[1-hydroxy-2-[6-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[1-hydroxy-2-[6-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID155269423
Molecular FormulaC32H39N3O6
Molecular Weight561.68 g/mol
Exact Mass561.28
IUPAC Name(3S)-3-[1-hydroxy-2-[6-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCOC1C[C@H]2CC[C@@H](C1)N2C(=O)c1ccc2c(c1)C(C)(C)CN(CC(O)[C@@H]1Cc3ccccc3CN1C(=O)O)C2=O
InChIInChI=1S/C32H39N3O6/c1-32(2)18-33(17-28(36)27-13-19-6-4-5-7-21(19)16-34(27)31(39)40)30(38)25-11-8-20(12-26(25)32)29(37)35-22-9-10-23(35)15-24(14-22)41-3/h4-8,11-12,22-24,27-28,36H,9-10,13-18H2,1-3H3,(H,39,40)/t22-,23+,24?,27-,28?/m0/s1
InChIKeyDHLVRJNYZWJRBK-BNCCRVOJSA-N
XLogP3.67
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.68
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[1-hydroxy-2-[6-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-hydroxy-2-[6-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of (3S)-3-[1-hydroxy-2-[6-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 155269423) is (3S)-3-[1-hydroxy-2-[6-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for (3S)-3-[1-hydroxy-2-[6-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for (3S)-3-[1-hydroxy-2-[6-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is COC1C[C@H]2CC[C@@H](C1)N2C(=O)c1ccc2c(c1)C(C)(C)CN(CC(O)[C@@H]1Cc3ccccc3CN1C(=O)O)C2=O.
What is the InChIKey of (3S)-3-[1-hydroxy-2-[6-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is DHLVRJNYZWJRBK-BNCCRVOJSA-N. The full InChI is InChI=1S/C32H39N3O6/c1-32(2)18-33(17-28(36)27-13-19-6-4-5-7-21(19)16-34(27)31(39)40)30(38)25-11-8-20(12-26(25)32)29(37)35-22-9-10-23(35)15-24(14-22)41-3/h4-8,11-12,22-24,27-28,36H,9-10,13-18H2,1-3H3,(H,39,40)/t22-,23+,24?,27-,28?/m0/s1.
What are the key properties of (3S)-3-[1-hydroxy-2-[6-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
(3S)-3-[1-hydroxy-2-[6-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 561.68 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[1-hydroxy-2-[6-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 155269423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).