N-benzyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide;ethane

C35H42N2O — CID 143159425

IUPACN-benzyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide;ethane
SMILESCC.C[C@H]1CN(C2CCC(c3ccc(C(=O)NCc4ccccc4)cc3)C2)CCC12C=Cc1ccccc12
InChIInChI=1S/C33H36N2O.C2H6/c1-24-23-35(20-19-33(24)18-17-27-9-5-6-10-31(27)33)30-16-15-29(21-30)26-11-13-28(14-12-26)32(36)34-22-25-7-3-2-4-8-25;1-2/h2-14,17-18,24,29-30H,15-16,19-23H2,1H3,(H,34,36);1-2H3/t24-,29?,30?,33?;/m0./s1
InChIKeyBEKCCINAUBLQBV-LHMZCRQJSA-N
MW506.73 g/mol
LogP7.59
Rot. Bonds5

About N-benzyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide;ethane

N-benzyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide;ethane (PubChem CID 143159425) has the molecular formula C35H42N2O and a molecular weight of 506.73 g/mol. Its IUPAC name is N-benzyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide;ethane.

Molecular Properties

Compound NameN-benzyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide;ethane
PubChem CID143159425
Molecular FormulaC35H42N2O
Molecular Weight506.73 g/mol
Exact Mass506.33
IUPAC NameN-benzyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide;ethane
SMILESCC.C[C@H]1CN(C2CCC(c3ccc(C(=O)NCc4ccccc4)cc3)C2)CCC12C=Cc1ccccc12
InChIInChI=1S/C33H36N2O.C2H6/c1-24-23-35(20-19-33(24)18-17-27-9-5-6-10-31(27)33)30-16-15-29(21-30)26-11-13-28(14-12-26)32(36)34-22-25-7-3-2-4-8-25;1-2/h2-14,17-18,24,29-30H,15-16,19-23H2,1H3,(H,34,36);1-2H3/t24-,29?,30?,33?;/m0./s1
InChIKeyBEKCCINAUBLQBV-LHMZCRQJSA-N
XLogP7.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.73
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide;ethane?
The IUPAC name of N-benzyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide;ethane (CID 143159425) is N-benzyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide;ethane.
What is the SMILES notation for N-benzyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide;ethane?
The canonical SMILES for N-benzyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide;ethane is CC.C[C@H]1CN(C2CCC(c3ccc(C(=O)NCc4ccccc4)cc3)C2)CCC12C=Cc1ccccc12.
What is the InChIKey of N-benzyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide;ethane?
The InChIKey is BEKCCINAUBLQBV-LHMZCRQJSA-N. The full InChI is InChI=1S/C33H36N2O.C2H6/c1-24-23-35(20-19-33(24)18-17-27-9-5-6-10-31(27)33)30-16-15-29(21-30)26-11-13-28(14-12-26)32(36)34-22-25-7-3-2-4-8-25;1-2/h2-14,17-18,24,29-30H,15-16,19-23H2,1H3,(H,34,36);1-2H3/t24-,29?,30?,33?;/m0./s1.
What are the key properties of N-benzyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide;ethane?
N-benzyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide;ethane has a molecular weight of 506.73 g/mol, XLogP of 7.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide;ethane is sourced from PubChem (CID 143159425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).