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

C27H33N3O4 — CID 70360947

IUPAC(8aR,12aR,13aR)-1,4-dimethoxy-8-oxo-N-[(1R)-1-phenylethyl]-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-2-carboxamide
SMILESCOc1cc(C(=O)N[C@H](C)c2ccccc2)c(OC)c2c1CCN1C(=O)[C@@H]3CCCN[C@@H]3C[C@H]21
InChIInChI=1S/C27H33N3O4/c1-16(17-8-5-4-6-9-17)29-26(31)20-14-23(33-2)19-11-13-30-22(24(19)25(20)34-3)15-21-18(27(30)32)10-7-12-28-21/h4-6,8-9,14,16,18,21-22,28H,7,10-13,15H2,1-3H3,(H,29,31)/t16-,18-,21-,22-/m1/s1
InChIKeyJZNVNKHTUMMTLV-LVOPCWDJSA-N
MW463.58 g/mol
LogP3.39
Rot. Bonds5

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

(8aR,12aR,13aR)-1,4-dimethoxy-8-oxo-N-[(1R)-1-phenylethyl]-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-2-carboxamide (PubChem CID 70360947) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is (8aR,12aR,13aR)-1,4-dimethoxy-8-oxo-N-[(1R)-1-phenylethyl]-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-2-carboxamide.

Molecular Properties

Compound Name(8aR,12aR,13aR)-1,4-dimethoxy-8-oxo-N-[(1R)-1-phenylethyl]-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-2-carboxamide
PubChem CID70360947
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name(8aR,12aR,13aR)-1,4-dimethoxy-8-oxo-N-[(1R)-1-phenylethyl]-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-2-carboxamide
SMILESCOc1cc(C(=O)N[C@H](C)c2ccccc2)c(OC)c2c1CCN1C(=O)[C@@H]3CCCN[C@@H]3C[C@H]21
InChIInChI=1S/C27H33N3O4/c1-16(17-8-5-4-6-9-17)29-26(31)20-14-23(33-2)19-11-13-30-22(24(19)25(20)34-3)15-21-18(27(30)32)10-7-12-28-21/h4-6,8-9,14,16,18,21-22,28H,7,10-13,15H2,1-3H3,(H,29,31)/t16-,18-,21-,22-/m1/s1
InChIKeyJZNVNKHTUMMTLV-LVOPCWDJSA-N
XLogP3.39
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(8aS,12aS,13aS)-3-methyl-8-oxo-N-[(1R)-1-phenylethyl]-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-1-carboxamide
CID 70360633
(8aS,12aS,13aS)-3-chloro-8-oxo-N-[(1R)-1-phenylethyl]-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-1-carboxamide
CID 70360945
(8aS,12aS,13aR)-3-hexoxy-8-oxo-N-[(1R)-1-phenylethyl]-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-1-carboxamide
CID 70360629
(8aS,12aR,13aR)-1,2-dimethoxy-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-3-carboxamide
CID 70360651
(8aS,12aS,13aR)-N-hexoxy-8-oxo-N-[(1R)-1-phenylethyl]-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-3-carboxamide
CID 88606375
3-amino-2-methoxy-N-[(1R)-1-phenylethyl]benzamide
CID 107863863
3-amino-2-methoxy-N-[(1S)-1-phenylethyl]benzamide
CID 107863919
(8aR,12aS,13aS)-2,3-dimethyl-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-1-carboxamide
CID 70367978
3-methoxy-8-oxo-N-[(1R)-1-phenylethyl]-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 18641432
4-methoxy-3-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid
CID 129054309
2-[(2-methoxyphenyl)carbamoylamino]-N-[(1R)-1-phenylethyl]benzamide
CID 100747177
(1S,15S,20S)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-trien-14-one
CID 57141634

Frequently Asked Questions

What is the IUPAC name of (8aR,12aR,13aR)-1,4-dimethoxy-8-oxo-N-[(1R)-1-phenylethyl]-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-2-carboxamide?
The IUPAC name of (8aR,12aR,13aR)-1,4-dimethoxy-8-oxo-N-[(1R)-1-phenylethyl]-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-2-carboxamide (CID 70360947) is (8aR,12aR,13aR)-1,4-dimethoxy-8-oxo-N-[(1R)-1-phenylethyl]-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-2-carboxamide.
What is the SMILES notation for (8aR,12aR,13aR)-1,4-dimethoxy-8-oxo-N-[(1R)-1-phenylethyl]-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-2-carboxamide?
The canonical SMILES for (8aR,12aR,13aR)-1,4-dimethoxy-8-oxo-N-[(1R)-1-phenylethyl]-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-2-carboxamide is COc1cc(C(=O)N[C@H](C)c2ccccc2)c(OC)c2c1CCN1C(=O)[C@@H]3CCCN[C@@H]3C[C@H]21.
What is the InChIKey of (8aR,12aR,13aR)-1,4-dimethoxy-8-oxo-N-[(1R)-1-phenylethyl]-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-2-carboxamide?
The InChIKey is JZNVNKHTUMMTLV-LVOPCWDJSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-16(17-8-5-4-6-9-17)29-26(31)20-14-23(33-2)19-11-13-30-22(24(19)25(20)34-3)15-21-18(27(30)32)10-7-12-28-21/h4-6,8-9,14,16,18,21-22,28H,7,10-13,15H2,1-3H3,(H,29,31)/t16-,18-,21-,22-/m1/s1.
What are the key properties of (8aR,12aR,13aR)-1,4-dimethoxy-8-oxo-N-[(1R)-1-phenylethyl]-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-2-carboxamide?
(8aR,12aR,13aR)-1,4-dimethoxy-8-oxo-N-[(1R)-1-phenylethyl]-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-2-carboxamide has a molecular weight of 463.58 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aR,13aR)-1,4-dimethoxy-8-oxo-N-[(1R)-1-phenylethyl]-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-2-carboxamide is sourced from PubChem (CID 70360947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).