(1R,9S)-5,11-dibenzyl-8-sulfanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,1'-cyclopentane]-1,9-dicarbonitrile

C29H30N6S — CID 98367249

IUPAC(1R,9S)-5,11-dibenzyl-8-sulfanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,1'-cyclopentane]-1,9-dicarbonitrile
SMILESN#C[C@]12CN(Cc3ccccc3)C[C@](C#N)(C3=NCN(Cc4ccccc4)CN3C1=S)C21CCCC1
InChIInChI=1S/C29H30N6S/c30-17-27-19-33(15-23-9-3-1-4-10-23)20-28(18-31,29(27)13-7-8-14-29)26(36)35-22-34(21-32-25(27)35)16-24-11-5-2-6-12-24/h1-6,9-12H,7-8,13-16,19-22H2/t27-,28+/m1/s1
InChIKeyUFGXRWBKTHTQPU-IZLXSDGUSA-N
MW494.67 g/mol
LogP4.55
Rot. Bonds4

About (1R,9S)-5,11-dibenzyl-8-sulfanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,1'-cyclopentane]-1,9-dicarbonitrile

(1R,9S)-5,11-dibenzyl-8-sulfanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,1'-cyclopentane]-1,9-dicarbonitrile (PubChem CID 98367249) has the molecular formula C29H30N6S and a molecular weight of 494.67 g/mol. Its IUPAC name is (1R,9S)-5,11-dibenzyl-8-sulfanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,1'-cyclopentane]-1,9-dicarbonitrile.

Molecular Properties

Compound Name(1R,9S)-5,11-dibenzyl-8-sulfanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,1'-cyclopentane]-1,9-dicarbonitrile
PubChem CID98367249
Molecular FormulaC29H30N6S
Molecular Weight494.67 g/mol
Exact Mass494.23
IUPAC Name(1R,9S)-5,11-dibenzyl-8-sulfanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,1'-cyclopentane]-1,9-dicarbonitrile
SMILESN#C[C@]12CN(Cc3ccccc3)C[C@](C#N)(C3=NCN(Cc4ccccc4)CN3C1=S)C21CCCC1
InChIInChI=1S/C29H30N6S/c30-17-27-19-33(15-23-9-3-1-4-10-23)20-28(18-31,29(27)13-7-8-14-29)26(36)35-22-34(21-32-25(27)35)16-24-11-5-2-6-12-24/h1-6,9-12H,7-8,13-16,19-22H2/t27-,28+/m1/s1
InChIKeyUFGXRWBKTHTQPU-IZLXSDGUSA-N
XLogP4.55
TPSA69.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.67
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (1R,9S)-5,11-dibenzyl-8-sulfanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,1'-cyclopentane]-1,9-dicarbonitrile with MolForge

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Related Compounds

1'-benzyl-5,11-bis(4-methylphenyl)-8-selanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,4'-piperidine]-1,9-dicarbonitrile
CID 45032080
6-(11-benzyl-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl)pyridazine-3-carbonitrile
CID 167848964
11-benzyl-N,N-dimethyl-8,11-diazatricyclo[4.3.3.01,6]dodecane-8-sulfonamide
CID 155962702
1-benzyl-3-methoxypyrrolidine-3-carbonitrile
CID 19382157
15-benzyl-7-methyl-7,15-diazadispiro[5.1.58.36]hexadecane
CID 12860336
1-(4-benzylpiperazin-1-yl)cyclobutane-1-carbonitrile
CID 126539189
1-benzylazetidine-3-carbonitrile
CID 19814762
1-benzyl-3-chloro-3-ethylazetidine
CID 135395939
1-benzyl-4-phenylpiperidine-4-carbonitrile;methane
CID 161359636
1-benzyl-3,3,4,4-tetrafluoropyrrolidine;hydrochloride
CID 22645922
2-(11-benzyl-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl)pyridine-3-carboxylic acid
CID 155965630
7-benzyl-7-azaspiro[4.5]decan-10-amine
CID 82385401

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5,11-dibenzyl-8-sulfanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,1'-cyclopentane]-1,9-dicarbonitrile?
The IUPAC name of (1R,9S)-5,11-dibenzyl-8-sulfanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,1'-cyclopentane]-1,9-dicarbonitrile (CID 98367249) is (1R,9S)-5,11-dibenzyl-8-sulfanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,1'-cyclopentane]-1,9-dicarbonitrile.
What is the SMILES notation for (1R,9S)-5,11-dibenzyl-8-sulfanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,1'-cyclopentane]-1,9-dicarbonitrile?
The canonical SMILES for (1R,9S)-5,11-dibenzyl-8-sulfanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,1'-cyclopentane]-1,9-dicarbonitrile is N#C[C@]12CN(Cc3ccccc3)C[C@](C#N)(C3=NCN(Cc4ccccc4)CN3C1=S)C21CCCC1.
What is the InChIKey of (1R,9S)-5,11-dibenzyl-8-sulfanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,1'-cyclopentane]-1,9-dicarbonitrile?
The InChIKey is UFGXRWBKTHTQPU-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H30N6S/c30-17-27-19-33(15-23-9-3-1-4-10-23)20-28(18-31,29(27)13-7-8-14-29)26(36)35-22-34(21-32-25(27)35)16-24-11-5-2-6-12-24/h1-6,9-12H,7-8,13-16,19-22H2/t27-,28+/m1/s1.
What are the key properties of (1R,9S)-5,11-dibenzyl-8-sulfanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,1'-cyclopentane]-1,9-dicarbonitrile?
(1R,9S)-5,11-dibenzyl-8-sulfanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,1'-cyclopentane]-1,9-dicarbonitrile has a molecular weight of 494.67 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5,11-dibenzyl-8-sulfanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,1'-cyclopentane]-1,9-dicarbonitrile is sourced from PubChem (CID 98367249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).