(13R,13aR)-2,3-dimethoxy-8-oxo-13a-[2-(phenylmethoxycarbonylamino)ethyl]-6,13-dihydro-5H-isoquinolino[2,1-b]isoquinoline-13-carboxylic acid

C30H30N2O7 — CID 139224299

IUPAC(13R,13aR)-2,3-dimethoxy-8-oxo-13a-[2-(phenylmethoxycarbonylamino)ethyl]-6,13-dihydro-5H-isoquinolino[2,1-b]isoquinoline-13-carboxylic acid
SMILESCOc1cc2c(cc1OC)[C@@]1(CCNC(=O)OCc3ccccc3)[C@H](C(=O)O)c3ccccc3C(=O)N1CC2
InChIInChI=1S/C30H30N2O7/c1-37-24-16-20-12-15-32-27(33)22-11-7-6-10-21(22)26(28(34)35)30(32,23(20)17-25(24)38-2)13-14-31-29(36)39-18-19-8-4-3-5-9-19/h3-11,16-17,26H,12-15,18H2,1-2H3,(H,31,36)(H,34,35)/t26-,30-/m0/s1
InChIKeyMMMDSQKMMCSGOW-YZNIXAGQSA-N
MW530.58 g/mol
LogP4.10
Rot. Bonds8

About (13R,13aR)-2,3-dimethoxy-8-oxo-13a-[2-(phenylmethoxycarbonylamino)ethyl]-6,13-dihydro-5H-isoquinolino[2,1-b]isoquinoline-13-carboxylic acid

(13R,13aR)-2,3-dimethoxy-8-oxo-13a-[2-(phenylmethoxycarbonylamino)ethyl]-6,13-dihydro-5H-isoquinolino[2,1-b]isoquinoline-13-carboxylic acid (PubChem CID 139224299) has the molecular formula C30H30N2O7 and a molecular weight of 530.58 g/mol. Its IUPAC name is (13R,13aR)-2,3-dimethoxy-8-oxo-13a-[2-(phenylmethoxycarbonylamino)ethyl]-6,13-dihydro-5H-isoquinolino[2,1-b]isoquinoline-13-carboxylic acid.

Molecular Properties

Compound Name(13R,13aR)-2,3-dimethoxy-8-oxo-13a-[2-(phenylmethoxycarbonylamino)ethyl]-6,13-dihydro-5H-isoquinolino[2,1-b]isoquinoline-13-carboxylic acid
PubChem CID139224299
Molecular FormulaC30H30N2O7
Molecular Weight530.58 g/mol
Exact Mass530.21
IUPAC Name(13R,13aR)-2,3-dimethoxy-8-oxo-13a-[2-(phenylmethoxycarbonylamino)ethyl]-6,13-dihydro-5H-isoquinolino[2,1-b]isoquinoline-13-carboxylic acid
SMILESCOc1cc2c(cc1OC)[C@@]1(CCNC(=O)OCc3ccccc3)[C@H](C(=O)O)c3ccccc3C(=O)N1CC2
InChIInChI=1S/C30H30N2O7/c1-37-24-16-20-12-15-32-27(33)22-11-7-6-10-21(22)26(28(34)35)30(32,23(20)17-25(24)38-2)13-14-31-29(36)39-18-19-8-4-3-5-9-19/h3-11,16-17,26H,12-15,18H2,1-2H3,(H,31,36)(H,34,35)/t26-,30-/m0/s1
InChIKeyMMMDSQKMMCSGOW-YZNIXAGQSA-N
XLogP4.10
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (13R,13aR)-2,3-dimethoxy-8-oxo-13a-[2-(phenylmethoxycarbonylamino)ethyl]-6,13-dihydro-5H-isoquinolino[2,1-b]isoquinoline-13-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

Related Compounds

benzyl N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate
CID 14018351
2,3-dimethoxy-N-[2-(3-methylphenyl)ethyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 22430186
benzyl N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]carbamate
CID 11057351
(1R)-N-benzyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 906733
benzyl 7-methoxy-1-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11270028
N-benzyl-2,3-dimethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 22430138
benzyl N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]carbamate
CID 56697981
(13R,13aR)-13-(4-benzylpiperazine-1-carbonyl)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 92656116
2,3-dimethoxy-N-(3-morpholin-4-ylpropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 122174788
benzyl N-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 11175233
13-(4-benzylpiperidine-1-carbonyl)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 15999344
1-(7-methoxy-1-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 563942

Frequently Asked Questions

What is the IUPAC name of (13R,13aR)-2,3-dimethoxy-8-oxo-13a-[2-(phenylmethoxycarbonylamino)ethyl]-6,13-dihydro-5H-isoquinolino[2,1-b]isoquinoline-13-carboxylic acid?
The IUPAC name of (13R,13aR)-2,3-dimethoxy-8-oxo-13a-[2-(phenylmethoxycarbonylamino)ethyl]-6,13-dihydro-5H-isoquinolino[2,1-b]isoquinoline-13-carboxylic acid (CID 139224299) is (13R,13aR)-2,3-dimethoxy-8-oxo-13a-[2-(phenylmethoxycarbonylamino)ethyl]-6,13-dihydro-5H-isoquinolino[2,1-b]isoquinoline-13-carboxylic acid.
What is the SMILES notation for (13R,13aR)-2,3-dimethoxy-8-oxo-13a-[2-(phenylmethoxycarbonylamino)ethyl]-6,13-dihydro-5H-isoquinolino[2,1-b]isoquinoline-13-carboxylic acid?
The canonical SMILES for (13R,13aR)-2,3-dimethoxy-8-oxo-13a-[2-(phenylmethoxycarbonylamino)ethyl]-6,13-dihydro-5H-isoquinolino[2,1-b]isoquinoline-13-carboxylic acid is COc1cc2c(cc1OC)[C@@]1(CCNC(=O)OCc3ccccc3)[C@H](C(=O)O)c3ccccc3C(=O)N1CC2.
What is the InChIKey of (13R,13aR)-2,3-dimethoxy-8-oxo-13a-[2-(phenylmethoxycarbonylamino)ethyl]-6,13-dihydro-5H-isoquinolino[2,1-b]isoquinoline-13-carboxylic acid?
The InChIKey is MMMDSQKMMCSGOW-YZNIXAGQSA-N. The full InChI is InChI=1S/C30H30N2O7/c1-37-24-16-20-12-15-32-27(33)22-11-7-6-10-21(22)26(28(34)35)30(32,23(20)17-25(24)38-2)13-14-31-29(36)39-18-19-8-4-3-5-9-19/h3-11,16-17,26H,12-15,18H2,1-2H3,(H,31,36)(H,34,35)/t26-,30-/m0/s1.
What are the key properties of (13R,13aR)-2,3-dimethoxy-8-oxo-13a-[2-(phenylmethoxycarbonylamino)ethyl]-6,13-dihydro-5H-isoquinolino[2,1-b]isoquinoline-13-carboxylic acid?
(13R,13aR)-2,3-dimethoxy-8-oxo-13a-[2-(phenylmethoxycarbonylamino)ethyl]-6,13-dihydro-5H-isoquinolino[2,1-b]isoquinoline-13-carboxylic acid has a molecular weight of 530.58 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,13aR)-2,3-dimethoxy-8-oxo-13a-[2-(phenylmethoxycarbonylamino)ethyl]-6,13-dihydro-5H-isoquinolino[2,1-b]isoquinoline-13-carboxylic acid is sourced from PubChem (CID 139224299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).