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

C25H37N5O — CID 118422383

IUPACN-phenyl-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)Nc4ccccc4)N3)CC2)CC1
InChIInChI=1S/C25H37N5O/c1-20(2)28-16-12-22(13-17-28)29-14-7-15-30(19-18-29)24-11-6-10-23(27-24)25(31)26-21-8-4-3-5-9-21/h3-6,8-11,20,22,24,27H,7,12-19H2,1-2H3,(H,26,31)
InChIKeyYFGUSXNKZZRQOK-UHFFFAOYSA-N
MW423.61 g/mol
LogP2.88
Rot. Bonds5

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

N-phenyl-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide (PubChem CID 118422383) has the molecular formula C25H37N5O and a molecular weight of 423.61 g/mol. Its IUPAC name is N-phenyl-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide.

Molecular Properties

Compound NameN-phenyl-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
PubChem CID118422383
Molecular FormulaC25H37N5O
Molecular Weight423.61 g/mol
Exact Mass423.30
IUPAC NameN-phenyl-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)Nc4ccccc4)N3)CC2)CC1
InChIInChI=1S/C25H37N5O/c1-20(2)28-16-12-22(13-17-28)29-14-7-15-30(19-18-29)24-11-6-10-23(27-24)25(31)26-21-8-4-3-5-9-21/h3-6,8-11,20,22,24,27H,7,12-19H2,1-2H3,(H,26,31)
InChIKeyYFGUSXNKZZRQOK-UHFFFAOYSA-N
XLogP2.88
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.61
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The IUPAC name of N-phenyl-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide (CID 118422383) is N-phenyl-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-phenyl-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The canonical SMILES for N-phenyl-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)Nc4ccccc4)N3)CC2)CC1.
What is the InChIKey of N-phenyl-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The InChIKey is YFGUSXNKZZRQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O/c1-20(2)28-16-12-22(13-17-28)29-14-7-15-30(19-18-29)24-11-6-10-23(27-24)25(31)26-21-8-4-3-5-9-21/h3-6,8-11,20,22,24,27H,7,12-19H2,1-2H3,(H,26,31).
What are the key properties of N-phenyl-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
N-phenyl-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide has a molecular weight of 423.61 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide is sourced from PubChem (CID 118422383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).