(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

C27H35N3O3 — CID 18636269

IUPAC(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
SMILESCOc1cc2c(cc1OC)[C@H]1C[C@H]3[C@H](CCCN3C(=O)NCCc3ccccc3)CN1CC2
InChIInChI=1S/C27H35N3O3/c1-32-25-15-20-11-14-29-18-21-9-6-13-30(23(21)17-24(29)22(20)16-26(25)33-2)27(31)28-12-10-19-7-4-3-5-8-19/h3-5,7-8,15-16,21,23-24H,6,9-14,17-18H2,1-2H3,(H,28,31)/t21-,23+,24-/m1/s1
InChIKeyPVOAACKIQMSSNI-YFNKSVMNSA-N
MW449.60 g/mol
LogP4.04
Rot. Bonds5

About (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

(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 (PubChem CID 18636269) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18636269
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name(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
SMILESCOc1cc2c(cc1OC)[C@H]1C[C@H]3[C@H](CCCN3C(=O)NCCc3ccccc3)CN1CC2
InChIInChI=1S/C27H35N3O3/c1-32-25-15-20-11-14-29-18-21-9-6-13-30(23(21)17-24(29)22(20)16-26(25)33-2)27(31)28-12-10-19-7-4-3-5-8-19/h3-5,7-8,15-16,21,23-24H,6,9-14,17-18H2,1-2H3,(H,28,31)/t21-,23+,24-/m1/s1
InChIKeyPVOAACKIQMSSNI-YFNKSVMNSA-N
XLogP4.04
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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,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
(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
(8aS,12aS,13aR)-3-methoxy-2-methyl-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 18636412
(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
N-ethyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 22164263
(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
N-benzyl-4-(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 137414751
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2c(cc1OC)[C@H]1C[C@H]3[C@H](CCCN3C(=O)NCCc3ccccc3)CN1CC2.
What is the InChIKey of (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?
The InChIKey is PVOAACKIQMSSNI-YFNKSVMNSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-32-25-15-20-11-14-29-18-21-9-6-13-30(23(21)17-24(29)22(20)16-26(25)33-2)27(31)28-12-10-19-7-4-3-5-8-19/h3-5,7-8,15-16,21,23-24H,6,9-14,17-18H2,1-2H3,(H,28,31)/t21-,23+,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 449.60 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 18636269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).