(8aS,12aR,13aR)-N-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide

C28H37N3O2 — CID 70368041

IUPAC(8aS,12aR,13aR)-N-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
SMILESCC(C)Oc1cccc([C@@H](C)NC(=O)N2CCC[C@H]3CN4CCc5ccccc5[C@H]4C[C@H]32)c1
InChIInChI=1S/C28H37N3O2/c1-19(2)33-24-11-6-9-22(16-24)20(3)29-28(32)31-14-7-10-23-18-30-15-13-21-8-4-5-12-25(21)27(30)17-26(23)31/h4-6,8-9,11-12,16,19-20,23,26-27H,7,10,13-15,17-18H2,1-3H3,(H,29,32)/t20-,23+,26-,27-/m1/s1
InChIKeyYWNBCPGZIYUBGI-RECWDRPOSA-N
MW447.62 g/mol
LogP5.33
Rot. Bonds4

About (8aS,12aR,13aR)-N-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide

(8aS,12aR,13aR)-N-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide (PubChem CID 70368041) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is (8aS,12aR,13aR)-N-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide.

Molecular Properties

Compound Name(8aS,12aR,13aR)-N-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
PubChem CID70368041
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name(8aS,12aR,13aR)-N-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
SMILESCC(C)Oc1cccc([C@@H](C)NC(=O)N2CCC[C@H]3CN4CCc5ccccc5[C@H]4C[C@H]32)c1
InChIInChI=1S/C28H37N3O2/c1-19(2)33-24-11-6-9-22(16-24)20(3)29-28(32)31-14-7-10-23-18-30-15-13-21-8-4-5-12-25(21)27(30)17-26(23)31/h4-6,8-9,11-12,16,19-20,23,26-27H,7,10,13-15,17-18H2,1-3H3,(H,29,32)/t20-,23+,26-,27-/m1/s1
InChIKeyYWNBCPGZIYUBGI-RECWDRPOSA-N
XLogP5.33
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8aS,12aR,13aR)-N-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide with MolForge

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Related Compounds

(8aR,12aS,13aR)-N-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 70367836
(8aR,12aS,13aS)-N-[(1R)-1-phenylethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 15086884
(8aR,12aS,13aR)-N-[(1R)-2-hydroxy-1-(3-hydroxyphenyl)ethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 70367989
N-ethyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 22164263
(8aS,12aS,13aS)-N-[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 70367969
O-methyl 5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carbothioate
CID 22166810
(8aR,12aS,13aS)-3-methoxy-N-phenyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 15086883
(8aR,12aS,13aR)-12-methylsulfonyl-3-propan-2-yloxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 18636467
phenyl 3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxylate
CID 22166646
N-[1-(3-propan-2-yloxyphenyl)ethyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 87006691
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
(8aS,12aS,13aS)-N-[(1R)-1-(3-methoxyphenyl)propyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 57319651

Frequently Asked Questions

What is the IUPAC name of (8aS,12aR,13aR)-N-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide?
The IUPAC name of (8aS,12aR,13aR)-N-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide (CID 70368041) is (8aS,12aR,13aR)-N-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide.
What is the SMILES notation for (8aS,12aR,13aR)-N-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide?
The canonical SMILES for (8aS,12aR,13aR)-N-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide is CC(C)Oc1cccc([C@@H](C)NC(=O)N2CCC[C@H]3CN4CCc5ccccc5[C@H]4C[C@H]32)c1.
What is the InChIKey of (8aS,12aR,13aR)-N-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide?
The InChIKey is YWNBCPGZIYUBGI-RECWDRPOSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-19(2)33-24-11-6-9-22(16-24)20(3)29-28(32)31-14-7-10-23-18-30-15-13-21-8-4-5-12-25(21)27(30)17-26(23)31/h4-6,8-9,11-12,16,19-20,23,26-27H,7,10,13-15,17-18H2,1-3H3,(H,29,32)/t20-,23+,26-,27-/m1/s1.
What are the key properties of (8aS,12aR,13aR)-N-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide?
(8aS,12aR,13aR)-N-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide has a molecular weight of 447.62 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS,12aR,13aR)-N-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide is sourced from PubChem (CID 70368041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).