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

C24H43N5O — CID 118422467

IUPACN-methyl-N-(2-methylpropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
SMILESCC(C)CN(C)C(=O)C1=CC=CC(N2CCCN(C3CCN(C(C)C)CC3)CC2)N1
InChIInChI=1S/C24H43N5O/c1-19(2)18-26(5)24(30)22-8-6-9-23(25-22)29-13-7-12-28(16-17-29)21-10-14-27(15-11-21)20(3)4/h6,8-9,19-21,23,25H,7,10-18H2,1-5H3
InChIKeyBBTJEZSSBWQIPG-UHFFFAOYSA-N
MW417.64 g/mol
LogP2.35
Rot. Bonds6

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

N-methyl-N-(2-methylpropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide (PubChem CID 118422467) has the molecular formula C24H43N5O and a molecular weight of 417.64 g/mol. Its IUPAC name is N-methyl-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-methyl-N-(2-methylpropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
PubChem CID118422467
Molecular FormulaC24H43N5O
Molecular Weight417.64 g/mol
Exact Mass417.35
IUPAC NameN-methyl-N-(2-methylpropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
SMILESCC(C)CN(C)C(=O)C1=CC=CC(N2CCCN(C3CCN(C(C)C)CC3)CC2)N1
InChIInChI=1S/C24H43N5O/c1-19(2)18-26(5)24(30)22-8-6-9-23(25-22)29-13-7-12-28(16-17-29)21-10-14-27(15-11-21)20(3)4/h6,8-9,19-21,23,25H,7,10-18H2,1-5H3
InChIKeyBBTJEZSSBWQIPG-UHFFFAOYSA-N
XLogP2.35
TPSA42.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.64
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-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-methyl-N-(2-methylpropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide (CID 118422467) is N-methyl-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-methyl-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-methyl-N-(2-methylpropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide is CC(C)CN(C)C(=O)C1=CC=CC(N2CCCN(C3CCN(C(C)C)CC3)CC2)N1.
What is the InChIKey of N-methyl-N-(2-methylpropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The InChIKey is BBTJEZSSBWQIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N5O/c1-19(2)18-26(5)24(30)22-8-6-9-23(25-22)29-13-7-12-28(16-17-29)21-10-14-27(15-11-21)20(3)4/h6,8-9,19-21,23,25H,7,10-18H2,1-5H3.
What are the key properties of N-methyl-N-(2-methylpropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
N-methyl-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 417.64 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-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 118422467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).