1-[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)cyclohepta-2,4-dien-1-yl]methyl]piperidin-4-yl]-3-pyridin-4-ylurea

C35H36N8O — CID 163971486

IUPAC1-[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)cyclohepta-2,4-dien-1-yl]methyl]piperidin-4-yl]-3-pyridin-4-ylurea
SMILESCc1cc2ncc3cc(-c4ccccc4)c(C4=CCCC(CN5CCC(NC(=O)Nc6ccncc6)CC5)C=C4)nc3n2n1
InChIInChI=1S/C35H36N8O/c1-24-20-32-37-22-28-21-31(26-7-3-2-4-8-26)33(40-34(28)43(32)41-24)27-9-5-6-25(10-11-27)23-42-18-14-30(15-19-42)39-35(44)38-29-12-16-36-17-13-29/h2-4,7-13,16-17,20-22,25,30H,5-6,14-15,18-19,23H2,1H3,(H2,36,38,39,44)
InChIKeySQIYSCOUKSWPDP-UHFFFAOYSA-N
MW584.73 g/mol
LogP6.28
Rot. Bonds6

About 1-[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)cyclohepta-2,4-dien-1-yl]methyl]piperidin-4-yl]-3-pyridin-4-ylurea

1-[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)cyclohepta-2,4-dien-1-yl]methyl]piperidin-4-yl]-3-pyridin-4-ylurea (PubChem CID 163971486) has the molecular formula C35H36N8O and a molecular weight of 584.73 g/mol. Its IUPAC name is 1-[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)cyclohepta-2,4-dien-1-yl]methyl]piperidin-4-yl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[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)cyclohepta-2,4-dien-1-yl]methyl]piperidin-4-yl]-3-pyridin-4-ylurea
PubChem CID163971486
Molecular FormulaC35H36N8O
Molecular Weight584.73 g/mol
Exact Mass584.30
IUPAC Name1-[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)cyclohepta-2,4-dien-1-yl]methyl]piperidin-4-yl]-3-pyridin-4-ylurea
SMILESCc1cc2ncc3cc(-c4ccccc4)c(C4=CCCC(CN5CCC(NC(=O)Nc6ccncc6)CC5)C=C4)nc3n2n1
InChIInChI=1S/C35H36N8O/c1-24-20-32-37-22-28-21-31(26-7-3-2-4-8-26)33(40-34(28)43(32)41-24)27-9-5-6-25(10-11-27)23-42-18-14-30(15-19-42)39-35(44)38-29-12-16-36-17-13-29/h2-4,7-13,16-17,20-22,25,30H,5-6,14-15,18-19,23H2,1H3,(H2,36,38,39,44)
InChIKeySQIYSCOUKSWPDP-UHFFFAOYSA-N
XLogP6.28
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.73
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[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)cyclohepta-2,4-dien-1-yl]methyl]piperidin-4-yl]-3-pyridin-4-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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)cyclohepta-2,4-dien-1-yl]methyl]piperidin-4-yl]-3-pyridin-4-ylurea?
The IUPAC name of 1-[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)cyclohepta-2,4-dien-1-yl]methyl]piperidin-4-yl]-3-pyridin-4-ylurea (CID 163971486) is 1-[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)cyclohepta-2,4-dien-1-yl]methyl]piperidin-4-yl]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[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)cyclohepta-2,4-dien-1-yl]methyl]piperidin-4-yl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[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)cyclohepta-2,4-dien-1-yl]methyl]piperidin-4-yl]-3-pyridin-4-ylurea is Cc1cc2ncc3cc(-c4ccccc4)c(C4=CCCC(CN5CCC(NC(=O)Nc6ccncc6)CC5)C=C4)nc3n2n1.
What is the InChIKey of 1-[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)cyclohepta-2,4-dien-1-yl]methyl]piperidin-4-yl]-3-pyridin-4-ylurea?
The InChIKey is SQIYSCOUKSWPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N8O/c1-24-20-32-37-22-28-21-31(26-7-3-2-4-8-26)33(40-34(28)43(32)41-24)27-9-5-6-25(10-11-27)23-42-18-14-30(15-19-42)39-35(44)38-29-12-16-36-17-13-29/h2-4,7-13,16-17,20-22,25,30H,5-6,14-15,18-19,23H2,1H3,(H2,36,38,39,44).
What are the key properties of 1-[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)cyclohepta-2,4-dien-1-yl]methyl]piperidin-4-yl]-3-pyridin-4-ylurea?
1-[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)cyclohepta-2,4-dien-1-yl]methyl]piperidin-4-yl]-3-pyridin-4-ylurea has a molecular weight of 584.73 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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)cyclohepta-2,4-dien-1-yl]methyl]piperidin-4-yl]-3-pyridin-4-ylurea is sourced from PubChem (CID 163971486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).