(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

C26H33N3O — CID 18636379

IUPAC(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
SMILESCc1ccc2c(c1)CCN1C[C@@H]3CCCN(C(=O)NCCc4ccccc4)[C@@H]3C[C@H]21
InChIInChI=1S/C26H33N3O/c1-19-9-10-23-21(16-19)12-15-28-18-22-8-5-14-29(24(22)17-25(23)28)26(30)27-13-11-20-6-3-2-4-7-20/h2-4,6-7,9-10,16,22,24-25H,5,8,11-15,17-18H2,1H3,(H,27,30)/t22-,24+,25+/m0/s1
InChIKeyQCTMPOOCDGTNGC-ICDZXHCJSA-N
MW403.57 g/mol
LogP4.33
Rot. Bonds3

About (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

(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 (PubChem CID 18636379) has the molecular formula C26H33N3O and a molecular weight of 403.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18636379
Molecular FormulaC26H33N3O
Molecular Weight403.57 g/mol
Exact Mass403.26
IUPAC Name(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
SMILESCc1ccc2c(c1)CCN1C[C@@H]3CCCN(C(=O)NCCc4ccccc4)[C@@H]3C[C@H]21
InChIInChI=1S/C26H33N3O/c1-19-9-10-23-21(16-19)12-15-28-18-22-8-5-14-29(24(22)17-25(23)28)26(30)27-13-11-20-6-3-2-4-7-20/h2-4,6-7,9-10,16,22,24-25H,5,8,11-15,17-18H2,1H3,(H,27,30)/t22-,24+,25+/m0/s1
InChIKeyQCTMPOOCDGTNGC-ICDZXHCJSA-N
XLogP4.33
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 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

(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
(8aR,12aS,13aR)-2,3-dimethoxy-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 18636269
(8aR,12aS,13aR)-3-hexoxy-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 18636304
(8aR,12aS,13aR)-1-methoxy-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 18636264
N-ethyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 22164263
(1S,15R,20S)-N-(2-phenylethyl)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-triene-19-carboxamide
CID 18636310
(8aR,12aR,13aR)-3-(2-methylpropyl)-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 18636219
(8aS,12aS,13aS)-3-ethoxy-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 18636438
(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
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
phenyl 3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxylate
CID 22166646

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc2c(c1)CCN1C[C@@H]3CCCN(C(=O)NCCc4ccccc4)[C@@H]3C[C@H]21.
What is the InChIKey of (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?
The InChIKey is QCTMPOOCDGTNGC-ICDZXHCJSA-N. The full InChI is InChI=1S/C26H33N3O/c1-19-9-10-23-21(16-19)12-15-28-18-22-8-5-14-29(24(22)17-25(23)28)26(30)27-13-11-20-6-3-2-4-7-20/h2-4,6-7,9-10,16,22,24-25H,5,8,11-15,17-18H2,1H3,(H,27,30)/t22-,24+,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 403.57 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 18636379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).