N-(cyclopropylmethyl)-2-[4-(1-pentan-3-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide

C25H43N5O — CID 118422479

IUPACN-(cyclopropylmethyl)-2-[4-(1-pentan-3-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
SMILESCCC(CC)N1CCC(N2CCCN(C3C=CC=C(C(=O)NCC4CC4)N3)CC2)CC1
InChIInChI=1S/C25H43N5O/c1-3-21(4-2)29-15-11-22(12-16-29)28-13-6-14-30(18-17-28)24-8-5-7-23(27-24)25(31)26-19-20-9-10-20/h5,7-8,20-22,24,27H,3-4,6,9-19H2,1-2H3,(H,26,31)
InChIKeyCLBJVWLYPQQBAK-UHFFFAOYSA-N
MW429.65 g/mol
LogP2.54
Rot. Bonds8

About N-(cyclopropylmethyl)-2-[4-(1-pentan-3-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide

N-(cyclopropylmethyl)-2-[4-(1-pentan-3-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide (PubChem CID 118422479) has the molecular formula C25H43N5O and a molecular weight of 429.65 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[4-(1-pentan-3-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[4-(1-pentan-3-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
PubChem CID118422479
Molecular FormulaC25H43N5O
Molecular Weight429.65 g/mol
Exact Mass429.35
IUPAC NameN-(cyclopropylmethyl)-2-[4-(1-pentan-3-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
SMILESCCC(CC)N1CCC(N2CCCN(C3C=CC=C(C(=O)NCC4CC4)N3)CC2)CC1
InChIInChI=1S/C25H43N5O/c1-3-21(4-2)29-15-11-22(12-16-29)28-13-6-14-30(18-17-28)24-8-5-7-23(27-24)25(31)26-19-20-9-10-20/h5,7-8,20-22,24,27H,3-4,6,9-19H2,1-2H3,(H,26,31)
InChIKeyCLBJVWLYPQQBAK-UHFFFAOYSA-N
XLogP2.54
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.65
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[4-(1-pentan-3-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-2-[4-(1-pentan-3-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide (CID 118422479) is N-(cyclopropylmethyl)-2-[4-(1-pentan-3-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-[4-(1-pentan-3-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-[4-(1-pentan-3-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide is CCC(CC)N1CCC(N2CCCN(C3C=CC=C(C(=O)NCC4CC4)N3)CC2)CC1.
What is the InChIKey of N-(cyclopropylmethyl)-2-[4-(1-pentan-3-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The InChIKey is CLBJVWLYPQQBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5O/c1-3-21(4-2)29-15-11-22(12-16-29)28-13-6-14-30(18-17-28)24-8-5-7-23(27-24)25(31)26-19-20-9-10-20/h5,7-8,20-22,24,27H,3-4,6,9-19H2,1-2H3,(H,26,31).
What are the key properties of N-(cyclopropylmethyl)-2-[4-(1-pentan-3-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
N-(cyclopropylmethyl)-2-[4-(1-pentan-3-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide has a molecular weight of 429.65 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[4-(1-pentan-3-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide is sourced from PubChem (CID 118422479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).