(8aR,12aR,13aR)-3,4-dimethoxy-8-oxo-N-(2-phenylethyl)-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide

C27H33N3O4 — CID 18636211

IUPAC(8aR,12aR,13aR)-3,4-dimethoxy-8-oxo-N-(2-phenylethyl)-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
SMILESCOc1ccc2c(c1OC)CCN1C(=O)[C@@H]3CCCN(C(=O)NCCc4ccccc4)[C@@H]3C[C@H]21
InChIInChI=1S/C27H33N3O4/c1-33-24-11-10-19-20(25(24)34-2)13-16-29-22(19)17-23-21(26(29)31)9-6-15-30(23)27(32)28-14-12-18-7-4-3-5-8-18/h3-5,7-8,10-11,21-23H,6,9,12-17H2,1-2H3,(H,28,32)/t21-,22-,23-/m1/s1
InChIKeyOQQDJRRCHONSLJ-DNVJHFABSA-N
MW463.58 g/mol
LogP3.57
Rot. Bonds5

About (8aR,12aR,13aR)-3,4-dimethoxy-8-oxo-N-(2-phenylethyl)-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide

(8aR,12aR,13aR)-3,4-dimethoxy-8-oxo-N-(2-phenylethyl)-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide (PubChem CID 18636211) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is (8aR,12aR,13aR)-3,4-dimethoxy-8-oxo-N-(2-phenylethyl)-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide.

Molecular Properties

Compound Name(8aR,12aR,13aR)-3,4-dimethoxy-8-oxo-N-(2-phenylethyl)-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
PubChem CID18636211
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name(8aR,12aR,13aR)-3,4-dimethoxy-8-oxo-N-(2-phenylethyl)-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
SMILESCOc1ccc2c(c1OC)CCN1C(=O)[C@@H]3CCCN(C(=O)NCCc4ccccc4)[C@@H]3C[C@H]21
InChIInChI=1S/C27H33N3O4/c1-33-24-11-10-19-20(25(24)34-2)13-16-29-22(19)17-23-21(26(29)31)9-6-15-30(23)27(32)28-14-12-18-7-4-3-5-8-18/h3-5,7-8,10-11,21-23H,6,9,12-17H2,1-2H3,(H,28,32)/t21-,22-,23-/m1/s1
InChIKeyOQQDJRRCHONSLJ-DNVJHFABSA-N
XLogP3.57
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8aR,12aR,13aR)-3,4-dimethoxy-8-oxo-N-(2-phenylethyl)-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aR,12aR,13aR)-3,4-dimethoxy-8-oxo-N-(2-phenylethyl)-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide?
The IUPAC name of (8aR,12aR,13aR)-3,4-dimethoxy-8-oxo-N-(2-phenylethyl)-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide (CID 18636211) is (8aR,12aR,13aR)-3,4-dimethoxy-8-oxo-N-(2-phenylethyl)-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide.
What is the SMILES notation for (8aR,12aR,13aR)-3,4-dimethoxy-8-oxo-N-(2-phenylethyl)-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide?
The canonical SMILES for (8aR,12aR,13aR)-3,4-dimethoxy-8-oxo-N-(2-phenylethyl)-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide is COc1ccc2c(c1OC)CCN1C(=O)[C@@H]3CCCN(C(=O)NCCc4ccccc4)[C@@H]3C[C@H]21.
What is the InChIKey of (8aR,12aR,13aR)-3,4-dimethoxy-8-oxo-N-(2-phenylethyl)-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide?
The InChIKey is OQQDJRRCHONSLJ-DNVJHFABSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-33-24-11-10-19-20(25(24)34-2)13-16-29-22(19)17-23-21(26(29)31)9-6-15-30(23)27(32)28-14-12-18-7-4-3-5-8-18/h3-5,7-8,10-11,21-23H,6,9,12-17H2,1-2H3,(H,28,32)/t21-,22-,23-/m1/s1.
What are the key properties of (8aR,12aR,13aR)-3,4-dimethoxy-8-oxo-N-(2-phenylethyl)-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide?
(8aR,12aR,13aR)-3,4-dimethoxy-8-oxo-N-(2-phenylethyl)-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide has a molecular weight of 463.58 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aR,13aR)-3,4-dimethoxy-8-oxo-N-(2-phenylethyl)-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide is sourced from PubChem (CID 18636211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).