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

C23H39N5O — CID 118422510

IUPACN-(cyclopropylmethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
SMILESCC(C)N1CCC(N2CCCN(C3C=CC=C(C(=O)NCC4CC4)N3)CC2)CC1
InChIInChI=1S/C23H39N5O/c1-18(2)26-13-9-20(10-14-26)27-11-4-12-28(16-15-27)22-6-3-5-21(25-22)23(29)24-17-19-7-8-19/h3,5-6,18-20,22,25H,4,7-17H2,1-2H3,(H,24,29)
InChIKeyUKQFCXKYJPSRKT-UHFFFAOYSA-N
MW401.60 g/mol
LogP1.76
Rot. Bonds6

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

N-(cyclopropylmethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide (PubChem CID 118422510) has the molecular formula C23H39N5O and a molecular weight of 401.60 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
PubChem CID118422510
Molecular FormulaC23H39N5O
Molecular Weight401.60 g/mol
Exact Mass401.32
IUPAC NameN-(cyclopropylmethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
SMILESCC(C)N1CCC(N2CCCN(C3C=CC=C(C(=O)NCC4CC4)N3)CC2)CC1
InChIInChI=1S/C23H39N5O/c1-18(2)26-13-9-20(10-14-26)27-11-4-12-28(16-15-27)22-6-3-5-21(25-22)23(29)24-17-19-7-8-19/h3,5-6,18-20,22,25H,4,7-17H2,1-2H3,(H,24,29)
InChIKeyUKQFCXKYJPSRKT-UHFFFAOYSA-N
XLogP1.76
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 51.76
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-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide (CID 118422510) is N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide is CC(C)N1CCC(N2CCCN(C3C=CC=C(C(=O)NCC4CC4)N3)CC2)CC1.
What is the InChIKey of N-(cyclopropylmethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The InChIKey is UKQFCXKYJPSRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O/c1-18(2)26-13-9-20(10-14-26)27-11-4-12-28(16-15-27)22-6-3-5-21(25-22)23(29)24-17-19-7-8-19/h3,5-6,18-20,22,25H,4,7-17H2,1-2H3,(H,24,29).
What are the key properties of N-(cyclopropylmethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
N-(cyclopropylmethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide has a molecular weight of 401.60 g/mol, XLogP of 1.76, 6 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-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide is sourced from PubChem (CID 118422510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).