N-(4-chlorophenyl)-2-[1-(2-methylpyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]propanamide

C22H28ClN5O — CID 164615077

IUPACN-(4-chlorophenyl)-2-[1-(2-methylpyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]propanamide
SMILESCc1nccc(N2CCCC3CN(C(C)C(=O)Nc4ccc(Cl)cc4)CCC32)n1
InChIInChI=1S/C22H28ClN5O/c1-15(22(29)26-19-7-5-18(23)6-8-19)27-13-10-20-17(14-27)4-3-12-28(20)21-9-11-24-16(2)25-21/h5-9,11,15,17,20H,3-4,10,12-14H2,1-2H3,(H,26,29)
InChIKeyFKZCUFMTCZNCJI-UHFFFAOYSA-N
MW413.95 g/mol
LogP3.76
Rot. Bonds4

About N-(4-chlorophenyl)-2-[1-(2-methylpyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]propanamide

N-(4-chlorophenyl)-2-[1-(2-methylpyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]propanamide (PubChem CID 164615077) has the molecular formula C22H28ClN5O and a molecular weight of 413.95 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[1-(2-methylpyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]propanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[1-(2-methylpyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]propanamide
PubChem CID164615077
Molecular FormulaC22H28ClN5O
Molecular Weight413.95 g/mol
Exact Mass413.20
IUPAC NameN-(4-chlorophenyl)-2-[1-(2-methylpyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]propanamide
SMILESCc1nccc(N2CCCC3CN(C(C)C(=O)Nc4ccc(Cl)cc4)CCC32)n1
InChIInChI=1S/C22H28ClN5O/c1-15(22(29)26-19-7-5-18(23)6-8-19)27-13-10-20-17(14-27)4-3-12-28(20)21-9-11-24-16(2)25-21/h5-9,11,15,17,20H,3-4,10,12-14H2,1-2H3,(H,26,29)
InChIKeyFKZCUFMTCZNCJI-UHFFFAOYSA-N
XLogP3.76
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-chlorophenyl)-2-[1-(2-methylpyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[1-(2-methylpyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]propanamide?
The IUPAC name of N-(4-chlorophenyl)-2-[1-(2-methylpyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]propanamide (CID 164615077) is N-(4-chlorophenyl)-2-[1-(2-methylpyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]propanamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[1-(2-methylpyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]propanamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[1-(2-methylpyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]propanamide is Cc1nccc(N2CCCC3CN(C(C)C(=O)Nc4ccc(Cl)cc4)CCC32)n1.
What is the InChIKey of N-(4-chlorophenyl)-2-[1-(2-methylpyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]propanamide?
The InChIKey is FKZCUFMTCZNCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O/c1-15(22(29)26-19-7-5-18(23)6-8-19)27-13-10-20-17(14-27)4-3-12-28(20)21-9-11-24-16(2)25-21/h5-9,11,15,17,20H,3-4,10,12-14H2,1-2H3,(H,26,29).
What are the key properties of N-(4-chlorophenyl)-2-[1-(2-methylpyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]propanamide?
N-(4-chlorophenyl)-2-[1-(2-methylpyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]propanamide has a molecular weight of 413.95 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[1-(2-methylpyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]propanamide is sourced from PubChem (CID 164615077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).