(4aR,8aS)-N-(2,5-dichlorophenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide

C16H21Cl2N3O — CID 97061970

IUPAC(4aR,8aS)-N-(2,5-dichlorophenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
SMILESCN1CC[C@H]2[C@H](CCCN2C(=O)Nc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C16H21Cl2N3O/c1-20-8-6-15-11(10-20)3-2-7-21(15)16(22)19-14-9-12(17)4-5-13(14)18/h4-5,9,11,15H,2-3,6-8,10H2,1H3,(H,19,22)/t11-,15+/m1/s1
InChIKeySIWHKQFZCQBYBS-ABAIWWIYSA-N
MW342.27 g/mol
LogP3.94
Rot. Bonds1

About (4aR,8aS)-N-(2,5-dichlorophenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide

(4aR,8aS)-N-(2,5-dichlorophenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide (PubChem CID 97061970) has the molecular formula C16H21Cl2N3O and a molecular weight of 342.27 g/mol. Its IUPAC name is (4aR,8aS)-N-(2,5-dichlorophenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide.

Molecular Properties

Compound Name(4aR,8aS)-N-(2,5-dichlorophenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
PubChem CID97061970
Molecular FormulaC16H21Cl2N3O
Molecular Weight342.27 g/mol
Exact Mass341.11
IUPAC Name(4aR,8aS)-N-(2,5-dichlorophenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
SMILESCN1CC[C@H]2[C@H](CCCN2C(=O)Nc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C16H21Cl2N3O/c1-20-8-6-15-11(10-20)3-2-7-21(15)16(22)19-14-9-12(17)4-5-13(14)18/h4-5,9,11,15H,2-3,6-8,10H2,1H3,(H,19,22)/t11-,15+/m1/s1
InChIKeySIWHKQFZCQBYBS-ABAIWWIYSA-N
XLogP3.94
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-(2,5-dichlorophenyl)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxamide
CID 97075950
(2S)-1-N-(2,5-dichlorophenyl)-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 99818478
(4aR,8aS)-N-(4-acetylphenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 96997650
N-(2,5-dichlorophenyl)-3-[methyl-(1-methylpyrrolidin-3-yl)amino]propanamide
CID 126819767
(3S)-3-amino-N-(2,5-dichlorophenyl)pyrrolidine-1-carboxamide
CID 113282412
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 75396327
2-[(4aR,8aR)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-N-(2,5-dimethylphenyl)-2-oxoacetamide
CID 129380570
N-cyclohexyl-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 127710002
4-chloro-2-[(2,3-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 62123101
N-(2,5-dichlorophenyl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide
CID 47335752
N-(2,5-dichlorophenyl)-2,5-dimethylpiperazine-1-carboxamide
CID 64979775
N-(2,5-dichlorophenyl)-3-(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 115667783

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-N-(2,5-dichlorophenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide?
The IUPAC name of (4aR,8aS)-N-(2,5-dichlorophenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide (CID 97061970) is (4aR,8aS)-N-(2,5-dichlorophenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide.
What is the SMILES notation for (4aR,8aS)-N-(2,5-dichlorophenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide?
The canonical SMILES for (4aR,8aS)-N-(2,5-dichlorophenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide is CN1CC[C@H]2[C@H](CCCN2C(=O)Nc2cc(Cl)ccc2Cl)C1.
What is the InChIKey of (4aR,8aS)-N-(2,5-dichlorophenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide?
The InChIKey is SIWHKQFZCQBYBS-ABAIWWIYSA-N. The full InChI is InChI=1S/C16H21Cl2N3O/c1-20-8-6-15-11(10-20)3-2-7-21(15)16(22)19-14-9-12(17)4-5-13(14)18/h4-5,9,11,15H,2-3,6-8,10H2,1H3,(H,19,22)/t11-,15+/m1/s1.
What are the key properties of (4aR,8aS)-N-(2,5-dichlorophenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide?
(4aR,8aS)-N-(2,5-dichlorophenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide has a molecular weight of 342.27 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-N-(2,5-dichlorophenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide is sourced from PubChem (CID 97061970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).