1-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid

C29H35N3O2 — CID 118302781

IUPAC1-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESN#Cc1cccc(CC2(CN[C@@H]3CC3c3ccccc3)CCN(CC3(C(=O)O)CCC3)CC2)c1
InChIInChI=1S/C29H35N3O2/c30-19-23-7-4-6-22(16-23)18-28(20-31-26-17-25(26)24-8-2-1-3-9-24)12-14-32(15-13-28)21-29(27(33)34)10-5-11-29/h1-4,6-9,16,25-26,31H,5,10-15,17-18,20-21H2,(H,33,34)/t25?,26-/m1/s1
InChIKeyIXTOKMCDFLOINY-FXDYGKIASA-N
MW457.62 g/mol
LogP4.58
Rot. Bonds9

About 1-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid

1-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 118302781) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 1-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
PubChem CID118302781
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC Name1-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESN#Cc1cccc(CC2(CN[C@@H]3CC3c3ccccc3)CCN(CC3(C(=O)O)CCC3)CC2)c1
InChIInChI=1S/C29H35N3O2/c30-19-23-7-4-6-22(16-23)18-28(20-31-26-17-25(26)24-8-2-1-3-9-24)12-14-32(15-13-28)21-29(27(33)34)10-5-11-29/h1-4,6-9,16,25-26,31H,5,10-15,17-18,20-21H2,(H,33,34)/t25?,26-/m1/s1
InChIKeyIXTOKMCDFLOINY-FXDYGKIASA-N
XLogP4.58
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

CID 118290753
CID 118290753
CID 118297854
CID 118297854
CID 118302748
CID 118302748
CID 118302786
CID 118302786
CID 118302792
CID 118302792
CID 118302795
CID 118302795
CID 118302837
CID 118302837
CID 118302840
CID 118302840
CID 118302887
CID 118302887
CID 118302891
CID 118302891
CID 118302892
CID 118302892
CID 118302893
CID 118302893

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid (CID 118302781) is 1-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid is N#Cc1cccc(CC2(CN[C@@H]3CC3c3ccccc3)CCN(CC3(C(=O)O)CCC3)CC2)c1.
What is the InChIKey of 1-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is IXTOKMCDFLOINY-FXDYGKIASA-N. The full InChI is InChI=1S/C29H35N3O2/c30-19-23-7-4-6-22(16-23)18-28(20-31-26-17-25(26)24-8-2-1-3-9-24)12-14-32(15-13-28)21-29(27(33)34)10-5-11-29/h1-4,6-9,16,25-26,31H,5,10-15,17-18,20-21H2,(H,33,34)/t25?,26-/m1/s1.
What are the key properties of 1-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
1-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 457.62 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 118302781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).