N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide

C22H27ClN4O2 — CID 75396327

IUPACN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
SMILESCN1CCC2C(CCCN2C(=O)Nc2ccc(OCc3ccccn3)c(Cl)c2)C1
InChIInChI=1S/C22H27ClN4O2/c1-26-12-9-20-16(14-26)5-4-11-27(20)22(28)25-17-7-8-21(19(23)13-17)29-15-18-6-2-3-10-24-18/h2-3,6-8,10,13,16,20H,4-5,9,11-12,14-15H2,1H3,(H,25,28)
InChIKeyITDHDBLCBYQMEP-UHFFFAOYSA-N
MW414.94 g/mol
LogP4.26
Rot. Bonds4

About N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide

N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide (PubChem CID 75396327) has the molecular formula C22H27ClN4O2 and a molecular weight of 414.94 g/mol. Its IUPAC name is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
PubChem CID75396327
Molecular FormulaC22H27ClN4O2
Molecular Weight414.94 g/mol
Exact Mass414.18
IUPAC NameN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
SMILESCN1CCC2C(CCCN2C(=O)Nc2ccc(OCc3ccccn3)c(Cl)c2)C1
InChIInChI=1S/C22H27ClN4O2/c1-26-12-9-20-16(14-26)5-4-11-27(20)22(28)25-17-7-8-21(19(23)13-17)29-15-18-6-2-3-10-24-18/h2-3,6-8,10,13,16,20H,4-5,9,11-12,14-15H2,1H3,(H,25,28)
InChIKeyITDHDBLCBYQMEP-UHFFFAOYSA-N
XLogP4.26
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-2-(cyclopropylmethylamino)acetamide
CID 119867082
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 60600808
4-benzoyl-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]piperazine-1-carboxamide
CID 60600985
3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methyl-1-[(1S,2R)-2-methylcyclohexyl]urea
CID 97023380
(4aR,8aS)-N-(4-acetylphenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 96997650
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]benzamide
CID 175816662
(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-methylpyrrolidine-2-carboxamide
CID 11496823
(4aR,8aS)-N-(2,5-dichlorophenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 97061970
(2S,4S)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-2-methylpiperidine-4-carboxamide
CID 120634640
1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120549686
N-(3-chloro-4-methoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113108333
(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 44542371

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide?
The IUPAC name of 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) is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide?
The canonical SMILES for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide is CN1CCC2C(CCCN2C(=O)Nc2ccc(OCc3ccccn3)c(Cl)c2)C1.
What is the InChIKey of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide?
The InChIKey is ITDHDBLCBYQMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2/c1-26-12-9-20-16(14-26)5-4-11-27(20)22(28)25-17-7-8-21(19(23)13-17)29-15-18-6-2-3-10-24-18/h2-3,6-8,10,13,16,20H,4-5,9,11-12,14-15H2,1H3,(H,25,28).
What are the key properties of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide?
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide has a molecular weight of 414.94 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide is sourced from PubChem (CID 75396327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).