1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidine-4-carbaldehyde

C29H27N5O — CID 140626596

IUPAC1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidine-4-carbaldehyde
SMILESCc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(C=O)CC5)cc4)nc3n2n1
InChIInChI=1S/C29H27N5O/c1-20-15-27-30-17-25-16-26(23-5-3-2-4-6-23)28(31-29(25)34(27)32-20)24-9-7-21(8-10-24)18-33-13-11-22(19-35)12-14-33/h2-10,15-17,19,22H,11-14,18H2,1H3
InChIKeyRSIBKPWFRKXQQZ-UHFFFAOYSA-N
MW461.57 g/mol
LogP5.33
Rot. Bonds5

About 1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidine-4-carbaldehyde

1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidine-4-carbaldehyde (PubChem CID 140626596) has the molecular formula C29H27N5O and a molecular weight of 461.57 g/mol. Its IUPAC name is 1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidine-4-carbaldehyde
PubChem CID140626596
Molecular FormulaC29H27N5O
Molecular Weight461.57 g/mol
Exact Mass461.22
IUPAC Name1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidine-4-carbaldehyde
SMILESCc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(C=O)CC5)cc4)nc3n2n1
InChIInChI=1S/C29H27N5O/c1-20-15-27-30-17-25-16-26(23-5-3-2-4-6-23)28(31-29(25)34(27)32-20)24-9-7-21(8-10-24)18-33-13-11-22(19-35)12-14-33/h2-10,15-17,19,22H,11-14,18H2,1H3
InChIKeyRSIBKPWFRKXQQZ-UHFFFAOYSA-N
XLogP5.33
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidine-4-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidine-4-carbaldehyde (CID 140626596) is 1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidine-4-carbaldehyde is Cc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(C=O)CC5)cc4)nc3n2n1.
What is the InChIKey of 1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidine-4-carbaldehyde?
The InChIKey is RSIBKPWFRKXQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O/c1-20-15-27-30-17-25-16-26(23-5-3-2-4-6-23)28(31-29(25)34(27)32-20)24-9-7-21(8-10-24)18-33-13-11-22(19-35)12-14-33/h2-10,15-17,19,22H,11-14,18H2,1H3.
What are the key properties of 1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidine-4-carbaldehyde?
1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidine-4-carbaldehyde has a molecular weight of 461.57 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 140626596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).