1-cyclopropyl-N-(2-phenylpyrimidin-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide

C22H27N5O — CID 127623587

IUPAC1-cyclopropyl-N-(2-phenylpyrimidin-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide
SMILESO=C(Nc1cnc(-c2ccccc2)nc1)N1CCC2C(CCCN2C2CC2)C1
InChIInChI=1S/C22H27N5O/c28-22(25-18-13-23-21(24-14-18)16-5-2-1-3-6-16)26-12-10-20-17(15-26)7-4-11-27(20)19-8-9-19/h1-3,5-6,13-14,17,19-20H,4,7-12,15H2,(H,25,28)
InChIKeyLDNWCCLNKYTKMA-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.62
Rot. Bonds3

About 1-cyclopropyl-N-(2-phenylpyrimidin-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide

1-cyclopropyl-N-(2-phenylpyrimidin-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide (PubChem CID 127623587) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-cyclopropyl-N-(2-phenylpyrimidin-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-(2-phenylpyrimidin-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide
PubChem CID127623587
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name1-cyclopropyl-N-(2-phenylpyrimidin-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide
SMILESO=C(Nc1cnc(-c2ccccc2)nc1)N1CCC2C(CCCN2C2CC2)C1
InChIInChI=1S/C22H27N5O/c28-22(25-18-13-23-21(24-14-18)16-5-2-1-3-6-16)26-12-10-20-17(15-26)7-4-11-27(20)19-8-9-19/h1-3,5-6,13-14,17,19-20H,4,7-12,15H2,(H,25,28)
InChIKeyLDNWCCLNKYTKMA-UHFFFAOYSA-N
XLogP3.62
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-N-(2-phenylpyrimidin-5-yl)piperidine-1-carboxamide
CID 48739524
1-[(2-phenylpyrimidin-5-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122076993
3-(1-hydroxyethyl)-N-(2-phenylpyrimidin-5-yl)pyrrolidine-1-carboxamide
CID 136521775
1-cyclopropyl-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide
CID 167816356
1-cyclopropyl-N-[2-(2-methoxyethoxy)-3-pyridinyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide
CID 127624175
(E)-1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-phenylbut-3-ene-1,2-dione
CID 138009248
N-(2-phenylpyrimidin-5-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxamide
CID 128871439
3-methyl-1-[(2-phenylpyrimidin-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122076984
(2S)-2-ethyl-N-(2-phenylpyrimidin-5-yl)piperidine-1-carboxamide
CID 97201683
1-[(4aR,8aS)-1-(oxan-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone
CID 29002080
N-(6-chloro-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 47433118
1-(2-phenylpyrimidin-5-yl)-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
CID 126772803

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-(2-phenylpyrimidin-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide?
The IUPAC name of 1-cyclopropyl-N-(2-phenylpyrimidin-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide (CID 127623587) is 1-cyclopropyl-N-(2-phenylpyrimidin-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-(2-phenylpyrimidin-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-(2-phenylpyrimidin-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide is O=C(Nc1cnc(-c2ccccc2)nc1)N1CCC2C(CCCN2C2CC2)C1.
What is the InChIKey of 1-cyclopropyl-N-(2-phenylpyrimidin-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide?
The InChIKey is LDNWCCLNKYTKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c28-22(25-18-13-23-21(24-14-18)16-5-2-1-3-6-16)26-12-10-20-17(15-26)7-4-11-27(20)19-8-9-19/h1-3,5-6,13-14,17,19-20H,4,7-12,15H2,(H,25,28).
What are the key properties of 1-cyclopropyl-N-(2-phenylpyrimidin-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide?
1-cyclopropyl-N-(2-phenylpyrimidin-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide has a molecular weight of 377.49 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-(2-phenylpyrimidin-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide is sourced from PubChem (CID 127623587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).