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

C22H39N5O2 — CID 118422386

IUPACN-(3-hydroxypropyl)-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)NCCCO)N3)CC2)CC1
InChIInChI=1S/C22H39N5O2/c1-18(2)25-13-8-19(9-14-25)26-11-5-12-27(16-15-26)21-7-3-6-20(24-21)22(29)23-10-4-17-28/h3,6-7,18-19,21,24,28H,4-5,8-17H2,1-2H3,(H,23,29)
InChIKeyKAOBCGPBVMNTGS-UHFFFAOYSA-N
MW405.59 g/mol
LogP0.73
Rot. Bonds7

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

N-(3-hydroxypropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide (PubChem CID 118422386) has the molecular formula C22H39N5O2 and a molecular weight of 405.59 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
PubChem CID118422386
Molecular FormulaC22H39N5O2
Molecular Weight405.59 g/mol
Exact Mass405.31
IUPAC NameN-(3-hydroxypropyl)-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)NCCCO)N3)CC2)CC1
InChIInChI=1S/C22H39N5O2/c1-18(2)25-13-8-19(9-14-25)26-11-5-12-27(16-15-26)21-7-3-6-20(24-21)22(29)23-10-4-17-28/h3,6-7,18-19,21,24,28H,4-5,8-17H2,1-2H3,(H,23,29)
InChIKeyKAOBCGPBVMNTGS-UHFFFAOYSA-N
XLogP0.73
TPSA71.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(3-hydroxypropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The IUPAC name of N-(3-hydroxypropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide (CID 118422386) is N-(3-hydroxypropyl)-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-(3-hydroxypropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The canonical SMILES for N-(3-hydroxypropyl)-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)NCCCO)N3)CC2)CC1.
What is the InChIKey of N-(3-hydroxypropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The InChIKey is KAOBCGPBVMNTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O2/c1-18(2)25-13-8-19(9-14-25)26-11-5-12-27(16-15-26)21-7-3-6-20(24-21)22(29)23-10-4-17-28/h3,6-7,18-19,21,24,28H,4-5,8-17H2,1-2H3,(H,23,29).
What are the key properties of N-(3-hydroxypropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
N-(3-hydroxypropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide has a molecular weight of 405.59 g/mol, XLogP of 0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide is sourced from PubChem (CID 118422386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).