9-(3-chlorophenyl)-N-(furan-2-ylmethyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

C28H24ClN5O2 — CID 46348554

IUPAC9-(3-chlorophenyl)-N-(furan-2-ylmethyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCc1nn(-c2ccccc2)c2c1CN(C(=O)NCc1ccco1)C(c1cccc(Cl)c1)c1cccn1-2
InChIInChI=1S/C28H24ClN5O2/c1-19-24-18-33(28(35)30-17-23-12-7-15-36-23)26(20-8-5-9-21(29)16-20)25-13-6-14-32(25)27(24)34(31-19)22-10-3-2-4-11-22/h2-16,26H,17-18H2,1H3,(H,30,35)
InChIKeyIHGRVTWEYMLBOG-UHFFFAOYSA-N
MW497.99 g/mol
LogP6.03
Rot. Bonds4

About 9-(3-chlorophenyl)-N-(furan-2-ylmethyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

9-(3-chlorophenyl)-N-(furan-2-ylmethyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 46348554) has the molecular formula C28H24ClN5O2 and a molecular weight of 497.99 g/mol. Its IUPAC name is 9-(3-chlorophenyl)-N-(furan-2-ylmethyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.

Molecular Properties

Compound Name9-(3-chlorophenyl)-N-(furan-2-ylmethyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
PubChem CID46348554
Molecular FormulaC28H24ClN5O2
Molecular Weight497.99 g/mol
Exact Mass497.16
IUPAC Name9-(3-chlorophenyl)-N-(furan-2-ylmethyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCc1nn(-c2ccccc2)c2c1CN(C(=O)NCc1ccco1)C(c1cccc(Cl)c1)c1cccn1-2
InChIInChI=1S/C28H24ClN5O2/c1-19-24-18-33(28(35)30-17-23-12-7-15-36-23)26(20-8-5-9-21(29)16-20)25-13-6-14-32(25)27(24)34(31-19)22-10-3-2-4-11-22/h2-16,26H,17-18H2,1H3,(H,30,35)
InChIKeyIHGRVTWEYMLBOG-UHFFFAOYSA-N
XLogP6.03
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.99
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(3-chlorophenyl)-N-(furan-2-ylmethyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The IUPAC name of 9-(3-chlorophenyl)-N-(furan-2-ylmethyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 46348554) is 9-(3-chlorophenyl)-N-(furan-2-ylmethyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.
What is the SMILES notation for 9-(3-chlorophenyl)-N-(furan-2-ylmethyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The canonical SMILES for 9-(3-chlorophenyl)-N-(furan-2-ylmethyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is Cc1nn(-c2ccccc2)c2c1CN(C(=O)NCc1ccco1)C(c1cccc(Cl)c1)c1cccn1-2.
What is the InChIKey of 9-(3-chlorophenyl)-N-(furan-2-ylmethyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The InChIKey is IHGRVTWEYMLBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O2/c1-19-24-18-33(28(35)30-17-23-12-7-15-36-23)26(20-8-5-9-21(29)16-20)25-13-6-14-32(25)27(24)34(31-19)22-10-3-2-4-11-22/h2-16,26H,17-18H2,1H3,(H,30,35).
What are the key properties of 9-(3-chlorophenyl)-N-(furan-2-ylmethyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
9-(3-chlorophenyl)-N-(furan-2-ylmethyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide has a molecular weight of 497.99 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chlorophenyl)-N-(furan-2-ylmethyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is sourced from PubChem (CID 46348554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).