(8aR,12aS,13aS)-N-chloro-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-4-carboxamide

C25H30ClN3O — CID 18641103

IUPAC(8aR,12aS,13aS)-N-chloro-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-4-carboxamide
SMILESC[C@H](c1ccccc1)N(Cl)C(=O)c1cccc2c1CCN1C[C@H]3CCCN[C@H]3C[C@@H]21
InChIInChI=1S/C25H30ClN3O/c1-17(18-7-3-2-4-8-18)29(26)25(30)22-11-5-10-21-20(22)12-14-28-16-19-9-6-13-27-23(19)15-24(21)28/h2-5,7-8,10-11,17,19,23-24,27H,6,9,12-16H2,1H3/t17-,19-,23+,24+/m1/s1
InChIKeyFCCNFNQTUVLDFM-DQHAIFDPSA-N
MW423.99 g/mol
LogP4.71
Rot. Bonds3

About (8aR,12aS,13aS)-N-chloro-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-4-carboxamide

(8aR,12aS,13aS)-N-chloro-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-4-carboxamide (PubChem CID 18641103) has the molecular formula C25H30ClN3O and a molecular weight of 423.99 g/mol. Its IUPAC name is (8aR,12aS,13aS)-N-chloro-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-4-carboxamide.

Molecular Properties

Compound Name(8aR,12aS,13aS)-N-chloro-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-4-carboxamide
PubChem CID18641103
Molecular FormulaC25H30ClN3O
Molecular Weight423.99 g/mol
Exact Mass423.21
IUPAC Name(8aR,12aS,13aS)-N-chloro-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-4-carboxamide
SMILESC[C@H](c1ccccc1)N(Cl)C(=O)c1cccc2c1CCN1C[C@H]3CCCN[C@H]3C[C@@H]21
InChIInChI=1S/C25H30ClN3O/c1-17(18-7-3-2-4-8-18)29(26)25(30)22-11-5-10-21-20(22)12-14-28-16-19-9-6-13-27-23(19)15-24(21)28/h2-5,7-8,10-11,17,19,23-24,27H,6,9,12-16H2,1H3/t17-,19-,23+,24+/m1/s1
InChIKeyFCCNFNQTUVLDFM-DQHAIFDPSA-N
XLogP4.71
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.99
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze (8aR,12aS,13aS)-N-chloro-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-4-carboxamide with MolForge

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Related Compounds

(8aR,12aS,13aR)-4-chloro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
CID 18636306
(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
(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
N-hydroxy-N-[(1S)-1-hydroxy-1-phenylprop-2-enyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-1-carboxamide
CID 88606523
(8aS,12aR,13aR)-3-bromo-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
CID 57203888
(8aR,12aS,13aR)-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-2,3-diol
CID 57142890
(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
(4aR,7aR)-6-[(1S)-1-phenylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 66771891
(8aR,12aS,13aR)-2-fluoro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
CID 18636279
(8aR,12aS,13aS)-1-methoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
CID 57120161
(4aS,7aS)-6-benzhydryl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 67445491
(8aR,12aS,13aS)-3-methoxy-2-methyl-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
CID 18636340

Frequently Asked Questions

What is the IUPAC name of (8aR,12aS,13aS)-N-chloro-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-4-carboxamide?
The IUPAC name of (8aR,12aS,13aS)-N-chloro-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-4-carboxamide (CID 18641103) is (8aR,12aS,13aS)-N-chloro-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-4-carboxamide.
What is the SMILES notation for (8aR,12aS,13aS)-N-chloro-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-4-carboxamide?
The canonical SMILES for (8aR,12aS,13aS)-N-chloro-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-4-carboxamide is C[C@H](c1ccccc1)N(Cl)C(=O)c1cccc2c1CCN1C[C@H]3CCCN[C@H]3C[C@@H]21.
What is the InChIKey of (8aR,12aS,13aS)-N-chloro-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-4-carboxamide?
The InChIKey is FCCNFNQTUVLDFM-DQHAIFDPSA-N. The full InChI is InChI=1S/C25H30ClN3O/c1-17(18-7-3-2-4-8-18)29(26)25(30)22-11-5-10-21-20(22)12-14-28-16-19-9-6-13-27-23(19)15-24(21)28/h2-5,7-8,10-11,17,19,23-24,27H,6,9,12-16H2,1H3/t17-,19-,23+,24+/m1/s1.
What are the key properties of (8aR,12aS,13aS)-N-chloro-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-4-carboxamide?
(8aR,12aS,13aS)-N-chloro-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-4-carboxamide has a molecular weight of 423.99 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aS,13aS)-N-chloro-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-4-carboxamide is sourced from PubChem (CID 18641103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).