N-(1-methoxypropan-2-yl)-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)cyclohexa-2,4-dien-1-yl]methyl]piperidine-4-carboxamide

C33H38N6O2 — CID 91246271

IUPACN-(1-methoxypropan-2-yl)-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)cyclohexa-2,4-dien-1-yl]methyl]piperidine-4-carboxamide
SMILESCOCC(C)NC(=O)C1CCN(CC2C=CC(c3nc4c(cnc5cc(C)nn54)cc3-c3ccccc3)=CC2)CC1
InChIInChI=1S/C33H38N6O2/c1-22-17-30-34-19-28-18-29(25-7-5-4-6-8-25)31(36-32(28)39(30)37-22)26-11-9-24(10-12-26)20-38-15-13-27(14-16-38)33(40)35-23(2)21-41-3/h4-9,11-12,17-19,23-24,27H,10,13-16,20-21H2,1-3H3,(H,35,40)
InChIKeyYHMPXQZFBFWFSR-UHFFFAOYSA-N
MW550.71 g/mol
LogP5.08
Rot. Bonds8

About N-(1-methoxypropan-2-yl)-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)cyclohexa-2,4-dien-1-yl]methyl]piperidine-4-carboxamide

N-(1-methoxypropan-2-yl)-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)cyclohexa-2,4-dien-1-yl]methyl]piperidine-4-carboxamide (PubChem CID 91246271) has the molecular formula C33H38N6O2 and a molecular weight of 550.71 g/mol. Its IUPAC name is N-(1-methoxypropan-2-yl)-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)cyclohexa-2,4-dien-1-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1-methoxypropan-2-yl)-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)cyclohexa-2,4-dien-1-yl]methyl]piperidine-4-carboxamide
PubChem CID91246271
Molecular FormulaC33H38N6O2
Molecular Weight550.71 g/mol
Exact Mass550.31
IUPAC NameN-(1-methoxypropan-2-yl)-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)cyclohexa-2,4-dien-1-yl]methyl]piperidine-4-carboxamide
SMILESCOCC(C)NC(=O)C1CCN(CC2C=CC(c3nc4c(cnc5cc(C)nn54)cc3-c3ccccc3)=CC2)CC1
InChIInChI=1S/C33H38N6O2/c1-22-17-30-34-19-28-18-29(25-7-5-4-6-8-25)31(36-32(28)39(30)37-22)26-11-9-24(10-12-26)20-38-15-13-27(14-16-38)33(40)35-23(2)21-41-3/h4-9,11-12,17-19,23-24,27H,10,13-16,20-21H2,1-3H3,(H,35,40)
InChIKeyYHMPXQZFBFWFSR-UHFFFAOYSA-N
XLogP5.08
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1-methoxypropan-2-yl)-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)cyclohexa-2,4-dien-1-yl]methyl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-methoxypropan-2-yl)-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)cyclohexa-2,4-dien-1-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-(1-methoxypropan-2-yl)-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)cyclohexa-2,4-dien-1-yl]methyl]piperidine-4-carboxamide (CID 91246271) is N-(1-methoxypropan-2-yl)-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)cyclohexa-2,4-dien-1-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1-methoxypropan-2-yl)-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)cyclohexa-2,4-dien-1-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-(1-methoxypropan-2-yl)-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)cyclohexa-2,4-dien-1-yl]methyl]piperidine-4-carboxamide is COCC(C)NC(=O)C1CCN(CC2C=CC(c3nc4c(cnc5cc(C)nn54)cc3-c3ccccc3)=CC2)CC1.
What is the InChIKey of N-(1-methoxypropan-2-yl)-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)cyclohexa-2,4-dien-1-yl]methyl]piperidine-4-carboxamide?
The InChIKey is YHMPXQZFBFWFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O2/c1-22-17-30-34-19-28-18-29(25-7-5-4-6-8-25)31(36-32(28)39(30)37-22)26-11-9-24(10-12-26)20-38-15-13-27(14-16-38)33(40)35-23(2)21-41-3/h4-9,11-12,17-19,23-24,27H,10,13-16,20-21H2,1-3H3,(H,35,40).
What are the key properties of N-(1-methoxypropan-2-yl)-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)cyclohexa-2,4-dien-1-yl]methyl]piperidine-4-carboxamide?
N-(1-methoxypropan-2-yl)-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)cyclohexa-2,4-dien-1-yl]methyl]piperidine-4-carboxamide has a molecular weight of 550.71 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxypropan-2-yl)-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)cyclohexa-2,4-dien-1-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 91246271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).