2-[4-(1-aminopiperidin-4-yl)-1,4-diazepan-1-yl]-N-(cyclopropylmethyl)-1,2-dihydropyridine-6-carboxamide

C20H34N6O — CID 118422442

IUPAC2-[4-(1-aminopiperidin-4-yl)-1,4-diazepan-1-yl]-N-(cyclopropylmethyl)-1,2-dihydropyridine-6-carboxamide
SMILESNN1CCC(N2CCCN(C3C=CC=C(C(=O)NCC4CC4)N3)CC2)CC1
InChIInChI=1S/C20H34N6O/c21-26-11-7-17(8-12-26)24-9-2-10-25(14-13-24)19-4-1-3-18(23-19)20(27)22-15-16-5-6-16/h1,3-4,16-17,19,23H,2,5-15,21H2,(H,22,27)
InChIKeyJMBWIFWVHKKZGC-UHFFFAOYSA-N
MW374.53 g/mol
LogP0.23
Rot. Bonds5

About 2-[4-(1-aminopiperidin-4-yl)-1,4-diazepan-1-yl]-N-(cyclopropylmethyl)-1,2-dihydropyridine-6-carboxamide

2-[4-(1-aminopiperidin-4-yl)-1,4-diazepan-1-yl]-N-(cyclopropylmethyl)-1,2-dihydropyridine-6-carboxamide (PubChem CID 118422442) has the molecular formula C20H34N6O and a molecular weight of 374.53 g/mol. Its IUPAC name is 2-[4-(1-aminopiperidin-4-yl)-1,4-diazepan-1-yl]-N-(cyclopropylmethyl)-1,2-dihydropyridine-6-carboxamide.

Molecular Properties

Compound Name2-[4-(1-aminopiperidin-4-yl)-1,4-diazepan-1-yl]-N-(cyclopropylmethyl)-1,2-dihydropyridine-6-carboxamide
PubChem CID118422442
Molecular FormulaC20H34N6O
Molecular Weight374.53 g/mol
Exact Mass374.28
IUPAC Name2-[4-(1-aminopiperidin-4-yl)-1,4-diazepan-1-yl]-N-(cyclopropylmethyl)-1,2-dihydropyridine-6-carboxamide
SMILESNN1CCC(N2CCCN(C3C=CC=C(C(=O)NCC4CC4)N3)CC2)CC1
InChIInChI=1S/C20H34N6O/c21-26-11-7-17(8-12-26)24-9-2-10-25(14-13-24)19-4-1-3-18(23-19)20(27)22-15-16-5-6-16/h1,3-4,16-17,19,23H,2,5-15,21H2,(H,22,27)
InChIKeyJMBWIFWVHKKZGC-UHFFFAOYSA-N
XLogP0.23
TPSA76.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-aminopiperidin-4-yl)-1,4-diazepan-1-yl]-N-(cyclopropylmethyl)-1,2-dihydropyridine-6-carboxamide?
The IUPAC name of 2-[4-(1-aminopiperidin-4-yl)-1,4-diazepan-1-yl]-N-(cyclopropylmethyl)-1,2-dihydropyridine-6-carboxamide (CID 118422442) is 2-[4-(1-aminopiperidin-4-yl)-1,4-diazepan-1-yl]-N-(cyclopropylmethyl)-1,2-dihydropyridine-6-carboxamide.
What is the SMILES notation for 2-[4-(1-aminopiperidin-4-yl)-1,4-diazepan-1-yl]-N-(cyclopropylmethyl)-1,2-dihydropyridine-6-carboxamide?
The canonical SMILES for 2-[4-(1-aminopiperidin-4-yl)-1,4-diazepan-1-yl]-N-(cyclopropylmethyl)-1,2-dihydropyridine-6-carboxamide is NN1CCC(N2CCCN(C3C=CC=C(C(=O)NCC4CC4)N3)CC2)CC1.
What is the InChIKey of 2-[4-(1-aminopiperidin-4-yl)-1,4-diazepan-1-yl]-N-(cyclopropylmethyl)-1,2-dihydropyridine-6-carboxamide?
The InChIKey is JMBWIFWVHKKZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O/c21-26-11-7-17(8-12-26)24-9-2-10-25(14-13-24)19-4-1-3-18(23-19)20(27)22-15-16-5-6-16/h1,3-4,16-17,19,23H,2,5-15,21H2,(H,22,27).
What are the key properties of 2-[4-(1-aminopiperidin-4-yl)-1,4-diazepan-1-yl]-N-(cyclopropylmethyl)-1,2-dihydropyridine-6-carboxamide?
2-[4-(1-aminopiperidin-4-yl)-1,4-diazepan-1-yl]-N-(cyclopropylmethyl)-1,2-dihydropyridine-6-carboxamide has a molecular weight of 374.53 g/mol, XLogP of 0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-aminopiperidin-4-yl)-1,4-diazepan-1-yl]-N-(cyclopropylmethyl)-1,2-dihydropyridine-6-carboxamide is sourced from PubChem (CID 118422442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).