(9S)-9-[4-(dimethylamino)phenyl]-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

C32H32N6O2 — CID 98330459

IUPAC(9S)-9-[4-(dimethylamino)phenyl]-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
SMILESCOc1cccc(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3[C@@H]2c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C32H32N6O2/c1-22-28-21-37(32(39)33-24-10-8-13-27(20-24)40-4)30(23-15-17-25(18-16-23)35(2)3)29-14-9-19-36(29)31(28)38(34-22)26-11-6-5-7-12-26/h5-20,30H,21H2,1-4H3,(H,33,39)/t30-/m0/s1
InChIKeyCTQKEDBGCCKFSH-PMERELPUSA-N
MW532.65 g/mol
LogP6.18
Rot. Bonds5

About (9S)-9-[4-(dimethylamino)phenyl]-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

(9S)-9-[4-(dimethylamino)phenyl]-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 (PubChem CID 98330459) has the molecular formula C32H32N6O2 and a molecular weight of 532.65 g/mol. Its IUPAC name is (9S)-9-[4-(dimethylamino)phenyl]-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.

Molecular Properties

Compound Name(9S)-9-[4-(dimethylamino)phenyl]-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
PubChem CID98330459
Molecular FormulaC32H32N6O2
Molecular Weight532.65 g/mol
Exact Mass532.26
IUPAC Name(9S)-9-[4-(dimethylamino)phenyl]-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
SMILESCOc1cccc(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3[C@@H]2c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C32H32N6O2/c1-22-28-21-37(32(39)33-24-10-8-13-27(20-24)40-4)30(23-15-17-25(18-16-23)35(2)3)29-14-9-19-36(29)31(28)38(34-22)26-11-6-5-7-12-26/h5-20,30H,21H2,1-4H3,(H,33,39)/t30-/m0/s1
InChIKeyCTQKEDBGCCKFSH-PMERELPUSA-N
XLogP6.18
TPSA67.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxyphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348235
(9R)-9-(4-methoxyphenyl)-5-methyl-N,3-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92892384
(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
9-(3-ethoxyphenyl)-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 50798472
(9S)-N,9-bis(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 92892385
5-ethyl-N-(3-methoxyphenyl)-9-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348303
(9S)-N-(3-fluorophenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92873997
N-(4-methoxyphenyl)-5-methyl-9-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348288
(9S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-(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 98223972
N-(3-chloro-4-methylphenyl)-9-(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 46348373
(9R)-N-(2-chlorophenyl)-9-[4-(dimethylamino)phenyl]-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 98225520
methyl 3-[[(9S)-9-(4-ethylphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]benzoate
CID 98330767

Frequently Asked Questions

What is the IUPAC name of (9S)-9-[4-(dimethylamino)phenyl]-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?
The IUPAC name of (9S)-9-[4-(dimethylamino)phenyl]-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 98330459) is (9S)-9-[4-(dimethylamino)phenyl]-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.
What is the SMILES notation for (9S)-9-[4-(dimethylamino)phenyl]-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?
The canonical SMILES for (9S)-9-[4-(dimethylamino)phenyl]-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 is COc1cccc(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3[C@@H]2c2ccc(N(C)C)cc2)c1.
What is the InChIKey of (9S)-9-[4-(dimethylamino)phenyl]-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?
The InChIKey is CTQKEDBGCCKFSH-PMERELPUSA-N. The full InChI is InChI=1S/C32H32N6O2/c1-22-28-21-37(32(39)33-24-10-8-13-27(20-24)40-4)30(23-15-17-25(18-16-23)35(2)3)29-14-9-19-36(29)31(28)38(34-22)26-11-6-5-7-12-26/h5-20,30H,21H2,1-4H3,(H,33,39)/t30-/m0/s1.
What are the key properties of (9S)-9-[4-(dimethylamino)phenyl]-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?
(9S)-9-[4-(dimethylamino)phenyl]-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 has a molecular weight of 532.65 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-[4-(dimethylamino)phenyl]-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 is sourced from PubChem (CID 98330459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).