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]spiro[furo[3,4-c]pyridine-3,4'-piperidine]-1-one

C34H28N6O2 — CID 58034375

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]spiro[furo[3,4-c]pyridine-3,4'-piperidine]-1-one
SMILESCc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC6(CC5)OC(=O)c5ccncc56)cc4)nc3n2n1
InChIInChI=1S/C34H28N6O2/c1-22-17-30-36-19-26-18-28(24-5-3-2-4-6-24)31(37-32(26)40(30)38-22)25-9-7-23(8-10-25)21-39-15-12-34(13-16-39)29-20-35-14-11-27(29)33(41)42-34/h2-11,14,17-20H,12-13,15-16,21H2,1H3
InChIKeyAKZGXEOSPBIJQR-UHFFFAOYSA-N
MW552.64 g/mol
LogP5.98
Rot. Bonds4

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]spiro[furo[3,4-c]pyridine-3,4'-piperidine]-1-one

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]spiro[furo[3,4-c]pyridine-3,4'-piperidine]-1-one (PubChem CID 58034375) has the molecular formula C34H28N6O2 and a molecular weight of 552.64 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]spiro[furo[3,4-c]pyridine-3,4'-piperidine]-1-one.

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]spiro[furo[3,4-c]pyridine-3,4'-piperidine]-1-one
PubChem CID58034375
Molecular FormulaC34H28N6O2
Molecular Weight552.64 g/mol
Exact Mass552.23
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]spiro[furo[3,4-c]pyridine-3,4'-piperidine]-1-one
SMILESCc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC6(CC5)OC(=O)c5ccncc56)cc4)nc3n2n1
InChIInChI=1S/C34H28N6O2/c1-22-17-30-36-19-26-18-28(24-5-3-2-4-6-24)31(37-32(26)40(30)38-22)25-9-7-23(8-10-25)21-39-15-12-34(13-16-39)29-20-35-14-11-27(29)33(41)42-34/h2-11,14,17-20H,12-13,15-16,21H2,1H3
InChIKeyAKZGXEOSPBIJQR-UHFFFAOYSA-N
XLogP5.98
TPSA85.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.64
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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]spiro[furo[3,4-c]pyridine-3,4'-piperidine]-1-one 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]spiro[furo[3,4-c]pyridine-3,4'-piperidine]-1-one?
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]spiro[furo[3,4-c]pyridine-3,4'-piperidine]-1-one (CID 58034375) 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]spiro[furo[3,4-c]pyridine-3,4'-piperidine]-1-one.
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]spiro[furo[3,4-c]pyridine-3,4'-piperidine]-1-one?
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]spiro[furo[3,4-c]pyridine-3,4'-piperidine]-1-one is Cc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC6(CC5)OC(=O)c5ccncc56)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]spiro[furo[3,4-c]pyridine-3,4'-piperidine]-1-one?
The InChIKey is AKZGXEOSPBIJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N6O2/c1-22-17-30-36-19-26-18-28(24-5-3-2-4-6-24)31(37-32(26)40(30)38-22)25-9-7-23(8-10-25)21-39-15-12-34(13-16-39)29-20-35-14-11-27(29)33(41)42-34/h2-11,14,17-20H,12-13,15-16,21H2,1H3.
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]spiro[furo[3,4-c]pyridine-3,4'-piperidine]-1-one?
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]spiro[furo[3,4-c]pyridine-3,4'-piperidine]-1-one has a molecular weight of 552.64 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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]spiro[furo[3,4-c]pyridine-3,4'-piperidine]-1-one is sourced from PubChem (CID 58034375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).