N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]pyridine-3-carboxamide

C32H41N5O2 — CID 23795021

IUPACN-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]pyridine-3-carboxamide
SMILESCC(C)(C)CC(=O)Nc1cc(-c2cccc(CN(CCCN)C(=O)c3cccnc3)c2)ccc1N1CCCC1
InChIInChI=1S/C32H41N5O2/c1-32(2,3)21-30(38)35-28-20-26(12-13-29(28)36-16-4-5-17-36)25-10-6-9-24(19-25)23-37(18-8-14-33)31(39)27-11-7-15-34-22-27/h6-7,9-13,15,19-20,22H,4-5,8,14,16-18,21,23,33H2,1-3H3,(H,35,38)
InChIKeyDLOVRPSOUWXXRI-UHFFFAOYSA-N
MW527.71 g/mol
LogP5.71
Rot. Bonds10

About N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]pyridine-3-carboxamide

N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 23795021) has the molecular formula C32H41N5O2 and a molecular weight of 527.71 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]pyridine-3-carboxamide
PubChem CID23795021
Molecular FormulaC32H41N5O2
Molecular Weight527.71 g/mol
Exact Mass527.33
IUPAC NameN-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]pyridine-3-carboxamide
SMILESCC(C)(C)CC(=O)Nc1cc(-c2cccc(CN(CCCN)C(=O)c3cccnc3)c2)ccc1N1CCCC1
InChIInChI=1S/C32H41N5O2/c1-32(2,3)21-30(38)35-28-20-26(12-13-29(28)36-16-4-5-17-36)25-10-6-9-24(19-25)23-37(18-8-14-33)31(39)27-11-7-15-34-22-27/h6-7,9-13,15,19-20,22H,4-5,8,14,16-18,21,23,33H2,1-3H3,(H,35,38)
InChIKeyDLOVRPSOUWXXRI-UHFFFAOYSA-N
XLogP5.71
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]pyridine-3-carboxamide (CID 23795021) is N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]pyridine-3-carboxamide is CC(C)(C)CC(=O)Nc1cc(-c2cccc(CN(CCCN)C(=O)c3cccnc3)c2)ccc1N1CCCC1.
What is the InChIKey of N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is DLOVRPSOUWXXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O2/c1-32(2,3)21-30(38)35-28-20-26(12-13-29(28)36-16-4-5-17-36)25-10-6-9-24(19-25)23-37(18-8-14-33)31(39)27-11-7-15-34-22-27/h6-7,9-13,15,19-20,22H,4-5,8,14,16-18,21,23,33H2,1-3H3,(H,35,38).
What are the key properties of N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]pyridine-3-carboxamide?
N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 527.71 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 23795021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).