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

C23H41N5O — CID 118422456

IUPACN-butyl-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
SMILESCCCCNC(=O)C1=CC=CC(N2CCCN(C3CCN(C(C)C)CC3)CC2)N1
InChIInChI=1S/C23H41N5O/c1-4-5-12-24-23(29)21-8-6-9-22(25-21)28-14-7-13-27(17-18-28)20-10-15-26(16-11-20)19(2)3/h6,8-9,19-20,22,25H,4-5,7,10-18H2,1-3H3,(H,24,29)
InChIKeyMASPPBCWAUDIBE-UHFFFAOYSA-N
MW403.62 g/mol
LogP2.15
Rot. Bonds7

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

N-butyl-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide (PubChem CID 118422456) has the molecular formula C23H41N5O and a molecular weight of 403.62 g/mol. Its IUPAC name is N-butyl-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide.

Molecular Properties

Compound NameN-butyl-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
PubChem CID118422456
Molecular FormulaC23H41N5O
Molecular Weight403.62 g/mol
Exact Mass403.33
IUPAC NameN-butyl-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
SMILESCCCCNC(=O)C1=CC=CC(N2CCCN(C3CCN(C(C)C)CC3)CC2)N1
InChIInChI=1S/C23H41N5O/c1-4-5-12-24-23(29)21-8-6-9-22(25-21)28-14-7-13-27(17-18-28)20-10-15-26(16-11-20)19(2)3/h6,8-9,19-20,22,25H,4-5,7,10-18H2,1-3H3,(H,24,29)
InChIKeyMASPPBCWAUDIBE-UHFFFAOYSA-N
XLogP2.15
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.62
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The IUPAC name of N-butyl-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide (CID 118422456) is N-butyl-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-butyl-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The canonical SMILES for N-butyl-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide is CCCCNC(=O)C1=CC=CC(N2CCCN(C3CCN(C(C)C)CC3)CC2)N1.
What is the InChIKey of N-butyl-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The InChIKey is MASPPBCWAUDIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O/c1-4-5-12-24-23(29)21-8-6-9-22(25-21)28-14-7-13-27(17-18-28)20-10-15-26(16-11-20)19(2)3/h6,8-9,19-20,22,25H,4-5,7,10-18H2,1-3H3,(H,24,29).
What are the key properties of N-butyl-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
N-butyl-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 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide is sourced from PubChem (CID 118422456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).