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

C26H26ClN5O — CID 46348556

IUPAC9-(3-chlorophenyl)-5-methyl-3-phenyl-N-propan-2-yl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCc1nn(-c2ccccc2)c2c1CN(C(=O)NC(C)C)C(c1cccc(Cl)c1)c1cccn1-2
InChIInChI=1S/C26H26ClN5O/c1-17(2)28-26(33)31-16-22-18(3)29-32(21-11-5-4-6-12-21)25(22)30-14-8-13-23(30)24(31)19-9-7-10-20(27)15-19/h4-15,17,24H,16H2,1-3H3,(H,28,33)
InChIKeyDCXGZLZTSAKFTN-UHFFFAOYSA-N
MW459.98 g/mol
LogP5.65
Rot. Bonds3

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

9-(3-chlorophenyl)-5-methyl-3-phenyl-N-propan-2-yl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 46348556) has the molecular formula C26H26ClN5O and a molecular weight of 459.98 g/mol. Its IUPAC name is 9-(3-chlorophenyl)-5-methyl-3-phenyl-N-propan-2-yl-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)-5-methyl-3-phenyl-N-propan-2-yl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
PubChem CID46348556
Molecular FormulaC26H26ClN5O
Molecular Weight459.98 g/mol
Exact Mass459.18
IUPAC Name9-(3-chlorophenyl)-5-methyl-3-phenyl-N-propan-2-yl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCc1nn(-c2ccccc2)c2c1CN(C(=O)NC(C)C)C(c1cccc(Cl)c1)c1cccn1-2
InChIInChI=1S/C26H26ClN5O/c1-17(2)28-26(33)31-16-22-18(3)29-32(21-11-5-4-6-12-21)25(22)30-14-8-13-23(30)24(31)19-9-7-10-20(27)15-19/h4-15,17,24H,16H2,1-3H3,(H,28,33)
InChIKeyDCXGZLZTSAKFTN-UHFFFAOYSA-N
XLogP5.65
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-(3-chlorophenyl)-5-methyl-3-phenyl-N-propan-2-yl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide with MolForge

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Related Compounds

N-benzyl-9-(3-chlorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348548
(9S)-N-(3-chlorophenyl)-5-methyl-9-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874621
(9R)-9-(3-chlorophenyl)-N-(4-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874582
(9R)-9-(3-chlorophenyl)-N-(3-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874564
(9R)-5-methyl-9-(4-methylsulfanylphenyl)-3-phenyl-N-propan-2-yl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874026
(9S)-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 92874603
(9R)-9-(3-chlorophenyl)-N-(2,4-difluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 98224830
(9R)-9-(3-chlorophenyl)-N-(4-ethoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 98225128
(9S)-9-(4-chlorophenyl)-N-cyclopentyl-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92892191
(9S)-9-(4-chlorophenyl)-5-methyl-N-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92873887
(9S)-9-(4-chlorophenyl)-5-methyl-N-(3-methylbutyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92873903
(9R)-N-(5-chloro-2-methoxyphenyl)-5-methyl-9-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 98224876

Frequently Asked Questions

What is the IUPAC name of 9-(3-chlorophenyl)-5-methyl-3-phenyl-N-propan-2-yl-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)-5-methyl-3-phenyl-N-propan-2-yl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 46348556) is 9-(3-chlorophenyl)-5-methyl-3-phenyl-N-propan-2-yl-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)-5-methyl-3-phenyl-N-propan-2-yl-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)-5-methyl-3-phenyl-N-propan-2-yl-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)NC(C)C)C(c1cccc(Cl)c1)c1cccn1-2.
What is the InChIKey of 9-(3-chlorophenyl)-5-methyl-3-phenyl-N-propan-2-yl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The InChIKey is DCXGZLZTSAKFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O/c1-17(2)28-26(33)31-16-22-18(3)29-32(21-11-5-4-6-12-21)25(22)30-14-8-13-23(30)24(31)19-9-7-10-20(27)15-19/h4-15,17,24H,16H2,1-3H3,(H,28,33).
What are the key properties of 9-(3-chlorophenyl)-5-methyl-3-phenyl-N-propan-2-yl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
9-(3-chlorophenyl)-5-methyl-3-phenyl-N-propan-2-yl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide has a molecular weight of 459.98 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chlorophenyl)-5-methyl-3-phenyl-N-propan-2-yl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is sourced from PubChem (CID 46348556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).