N-(2-methylpropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide

C23H41N5O — CID 118422503

IUPACN-(2-methylpropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
SMILESCC(C)CNC(=O)C1=CC=CC(N2CCCN(C3CCN(C(C)C)CC3)CC2)N1
InChIInChI=1S/C23H41N5O/c1-18(2)17-24-23(29)21-7-5-8-22(25-21)28-12-6-11-27(15-16-28)20-9-13-26(14-10-20)19(3)4/h5,7-8,18-20,22,25H,6,9-17H2,1-4H3,(H,24,29)
InChIKeyCHZKLDWXVAQRMP-UHFFFAOYSA-N
MW403.62 g/mol
LogP2.01
Rot. Bonds6

About N-(2-methylpropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide

N-(2-methylpropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide (PubChem CID 118422503) has the molecular formula C23H41N5O and a molecular weight of 403.62 g/mol. Its IUPAC name is N-(2-methylpropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
PubChem CID118422503
Molecular FormulaC23H41N5O
Molecular Weight403.62 g/mol
Exact Mass403.33
IUPAC NameN-(2-methylpropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
SMILESCC(C)CNC(=O)C1=CC=CC(N2CCCN(C3CCN(C(C)C)CC3)CC2)N1
InChIInChI=1S/C23H41N5O/c1-18(2)17-24-23(29)21-7-5-8-22(25-21)28-12-6-11-27(15-16-28)20-9-13-26(14-10-20)19(3)4/h5,7-8,18-20,22,25H,6,9-17H2,1-4H3,(H,24,29)
InChIKeyCHZKLDWXVAQRMP-UHFFFAOYSA-N
XLogP2.01
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.62
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The IUPAC name of N-(2-methylpropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide (CID 118422503) is N-(2-methylpropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide.
What is the SMILES notation for N-(2-methylpropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The canonical SMILES for N-(2-methylpropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide is CC(C)CNC(=O)C1=CC=CC(N2CCCN(C3CCN(C(C)C)CC3)CC2)N1.
What is the InChIKey of N-(2-methylpropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The InChIKey is CHZKLDWXVAQRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O/c1-18(2)17-24-23(29)21-7-5-8-22(25-21)28-12-6-11-27(15-16-28)20-9-13-26(14-10-20)19(3)4/h5,7-8,18-20,22,25H,6,9-17H2,1-4H3,(H,24,29).
What are the key properties of N-(2-methylpropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
N-(2-methylpropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide has a molecular weight of 403.62 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide is sourced from PubChem (CID 118422503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).