4-(cyanomethyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide

C24H35N5O — CID 118292251

IUPAC4-(cyanomethyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide
SMILESCC(C)NC(=O)N1CCC(CC#N)(N2CC(CNC3CC3c3ccccc3)C2)CC1
InChIInChI=1S/C24H35N5O/c1-18(2)27-23(30)28-12-9-24(8-11-25,10-13-28)29-16-19(17-29)15-26-22-14-21(22)20-6-4-3-5-7-20/h3-7,18-19,21-22,26H,8-10,12-17H2,1-2H3,(H,27,30)
InChIKeyGZYXUPOSMJNNNG-UHFFFAOYSA-N
MW409.58 g/mol
LogP2.93
Rot. Bonds7

About 4-(cyanomethyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide

4-(cyanomethyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide (PubChem CID 118292251) has the molecular formula C24H35N5O and a molecular weight of 409.58 g/mol. Its IUPAC name is 4-(cyanomethyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-(cyanomethyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide
PubChem CID118292251
Molecular FormulaC24H35N5O
Molecular Weight409.58 g/mol
Exact Mass409.28
IUPAC Name4-(cyanomethyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide
SMILESCC(C)NC(=O)N1CCC(CC#N)(N2CC(CNC3CC3c3ccccc3)C2)CC1
InChIInChI=1S/C24H35N5O/c1-18(2)27-23(30)28-12-9-24(8-11-25,10-13-28)29-16-19(17-29)15-26-22-14-21(22)20-6-4-3-5-7-20/h3-7,18-19,21-22,26H,8-10,12-17H2,1-2H3,(H,27,30)
InChIKeyGZYXUPOSMJNNNG-UHFFFAOYSA-N
XLogP2.93
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide?
The IUPAC name of 4-(cyanomethyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide (CID 118292251) is 4-(cyanomethyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide.
What is the SMILES notation for 4-(cyanomethyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide?
The canonical SMILES for 4-(cyanomethyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide is CC(C)NC(=O)N1CCC(CC#N)(N2CC(CNC3CC3c3ccccc3)C2)CC1.
What is the InChIKey of 4-(cyanomethyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide?
The InChIKey is GZYXUPOSMJNNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O/c1-18(2)27-23(30)28-12-9-24(8-11-25,10-13-28)29-16-19(17-29)15-26-22-14-21(22)20-6-4-3-5-7-20/h3-7,18-19,21-22,26H,8-10,12-17H2,1-2H3,(H,27,30).
What are the key properties of 4-(cyanomethyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide?
4-(cyanomethyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide has a molecular weight of 409.58 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide is sourced from PubChem (CID 118292251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).