(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

C25H31N3O3 — CID 70367989

IUPAC(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
SMILESO=C(N[C@@H](CO)c1cccc(O)c1)N1CCC[C@@H]2CN3CCc4ccccc4[C@H]3C[C@@H]21
InChIInChI=1S/C25H31N3O3/c29-16-22(18-6-3-8-20(30)13-18)26-25(31)28-11-4-7-19-15-27-12-10-17-5-1-2-9-21(17)24(27)14-23(19)28/h1-3,5-6,8-9,13,19,22-24,29-30H,4,7,10-12,14-16H2,(H,26,31)/t19-,22+,23+,24-/m1/s1
InChIKeyJDGHUQXEGDKAER-QLBRKBSLSA-N
MW421.54 g/mol
LogP3.22
Rot. Bonds3

About (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

(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 (PubChem CID 70367989) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70367989
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name(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
SMILESO=C(N[C@@H](CO)c1cccc(O)c1)N1CCC[C@@H]2CN3CCc4ccccc4[C@H]3C[C@@H]21
InChIInChI=1S/C25H31N3O3/c29-16-22(18-6-3-8-20(30)13-18)26-25(31)28-11-4-7-19-15-27-12-10-17-5-1-2-9-21(17)24(27)14-23(19)28/h1-3,5-6,8-9,13,19,22-24,29-30H,4,7,10-12,14-16H2,(H,26,31)/t19-,22+,23+,24-/m1/s1
InChIKeyJDGHUQXEGDKAER-QLBRKBSLSA-N
XLogP3.22
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
N-ethyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 22164263
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-fluoro-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 18636333
(8aS,12aR,13aR)-3-fluoro-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 18636371
(8aS,12aR,13aR)-3-methyl-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 18636379
(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,12aR,13aS)-N-[(1R)-2-fluoro-1-phenylethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 70360771
N-phenyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxamide
CID 22164259
(8aS,12aR,13aR)-N-[(1R)-1-methoxy-1-(4-methoxyphenyl)ethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 70368019

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(N[C@@H](CO)c1cccc(O)c1)N1CCC[C@@H]2CN3CCc4ccccc4[C@H]3C[C@@H]21.
What is the InChIKey of (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?
The InChIKey is JDGHUQXEGDKAER-QLBRKBSLSA-N. The full InChI is InChI=1S/C25H31N3O3/c29-16-22(18-6-3-8-20(30)13-18)26-25(31)28-11-4-7-19-15-27-12-10-17-5-1-2-9-21(17)24(27)14-23(19)28/h1-3,5-6,8-9,13,19,22-24,29-30H,4,7,10-12,14-16H2,(H,26,31)/t19-,22+,23+,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 421.54 g/mol, XLogP of 3.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70367989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).