2-[2-[[1-[[4-(11-cyclohexa-2,4-dien-1-yl-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]carbamoyl]phenyl]acetic acid

C37H36N6O3 — CID 90886860

IUPAC2-[2-[[1-[[4-(11-cyclohexa-2,4-dien-1-yl-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]carbamoyl]phenyl]acetic acid
SMILESCc1cc2ncc3cc(C4C=CC=CC4)c(-c4ccc(CN5CCC(NC(=O)c6ccccc6CC(=O)O)CC5)cc4)nc3n2n1
InChIInChI=1S/C37H36N6O3/c1-24-19-33-38-22-29-20-32(26-7-3-2-4-8-26)35(40-36(29)43(33)41-24)27-13-11-25(12-14-27)23-42-17-15-30(16-18-42)39-37(46)31-10-6-5-9-28(31)21-34(44)45/h2-7,9-14,19-20,22,26,30H,8,15-18,21,23H2,1H3,(H,39,46)(H,44,45)
InChIKeyUQOJNIBUGRDUDL-UHFFFAOYSA-N
MW612.73 g/mol
LogP5.87
Rot. Bonds8

About 2-[2-[[1-[[4-(11-cyclohexa-2,4-dien-1-yl-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]carbamoyl]phenyl]acetic acid

2-[2-[[1-[[4-(11-cyclohexa-2,4-dien-1-yl-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]carbamoyl]phenyl]acetic acid (PubChem CID 90886860) has the molecular formula C37H36N6O3 and a molecular weight of 612.73 g/mol. Its IUPAC name is 2-[2-[[1-[[4-(11-cyclohexa-2,4-dien-1-yl-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]carbamoyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-[[4-(11-cyclohexa-2,4-dien-1-yl-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]carbamoyl]phenyl]acetic acid
PubChem CID90886860
Molecular FormulaC37H36N6O3
Molecular Weight612.73 g/mol
Exact Mass612.28
IUPAC Name2-[2-[[1-[[4-(11-cyclohexa-2,4-dien-1-yl-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]carbamoyl]phenyl]acetic acid
SMILESCc1cc2ncc3cc(C4C=CC=CC4)c(-c4ccc(CN5CCC(NC(=O)c6ccccc6CC(=O)O)CC5)cc4)nc3n2n1
InChIInChI=1S/C37H36N6O3/c1-24-19-33-38-22-29-20-32(26-7-3-2-4-8-26)35(40-36(29)43(33)41-24)27-13-11-25(12-14-27)23-42-17-15-30(16-18-42)39-37(46)31-10-6-5-9-28(31)21-34(44)45/h2-7,9-14,19-20,22,26,30H,8,15-18,21,23H2,1H3,(H,39,46)(H,44,45)
InChIKeyUQOJNIBUGRDUDL-UHFFFAOYSA-N
XLogP5.87
TPSA112.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[1-[[4-(11-cyclohexa-2,4-dien-1-yl-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]carbamoyl]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[[4-(11-cyclohexa-2,4-dien-1-yl-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]carbamoyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[1-[[4-(11-cyclohexa-2,4-dien-1-yl-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]carbamoyl]phenyl]acetic acid (CID 90886860) is 2-[2-[[1-[[4-(11-cyclohexa-2,4-dien-1-yl-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]carbamoyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[1-[[4-(11-cyclohexa-2,4-dien-1-yl-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]carbamoyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[1-[[4-(11-cyclohexa-2,4-dien-1-yl-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]carbamoyl]phenyl]acetic acid is Cc1cc2ncc3cc(C4C=CC=CC4)c(-c4ccc(CN5CCC(NC(=O)c6ccccc6CC(=O)O)CC5)cc4)nc3n2n1.
What is the InChIKey of 2-[2-[[1-[[4-(11-cyclohexa-2,4-dien-1-yl-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]carbamoyl]phenyl]acetic acid?
The InChIKey is UQOJNIBUGRDUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N6O3/c1-24-19-33-38-22-29-20-32(26-7-3-2-4-8-26)35(40-36(29)43(33)41-24)27-13-11-25(12-14-27)23-42-17-15-30(16-18-42)39-37(46)31-10-6-5-9-28(31)21-34(44)45/h2-7,9-14,19-20,22,26,30H,8,15-18,21,23H2,1H3,(H,39,46)(H,44,45).
What are the key properties of 2-[2-[[1-[[4-(11-cyclohexa-2,4-dien-1-yl-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]carbamoyl]phenyl]acetic acid?
2-[2-[[1-[[4-(11-cyclohexa-2,4-dien-1-yl-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]carbamoyl]phenyl]acetic acid has a molecular weight of 612.73 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[[4-(11-cyclohexa-2,4-dien-1-yl-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]carbamoyl]phenyl]acetic acid is sourced from PubChem (CID 90886860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).