(9R)-5-ethyl-3,9-diphenyl-N-propyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

C27H29N5O — CID 92892352

IUPAC(9R)-5-ethyl-3,9-diphenyl-N-propyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCCCNC(=O)N1Cc2c(CC)nn(-c3ccccc3)c2-n2cccc2[C@H]1c1ccccc1
InChIInChI=1S/C27H29N5O/c1-3-17-28-27(33)31-19-22-23(4-2)29-32(21-14-9-6-10-15-21)26(22)30-18-11-16-24(30)25(31)20-12-7-5-8-13-20/h5-16,18,25H,3-4,17,19H2,1-2H3,(H,28,33)/t25-/m1/s1
InChIKeyOHQFODFGHBJUIW-RUZDIDTESA-N
MW439.56 g/mol
LogP5.25
Rot. Bonds5

About (9R)-5-ethyl-3,9-diphenyl-N-propyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

(9R)-5-ethyl-3,9-diphenyl-N-propyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 92892352) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is (9R)-5-ethyl-3,9-diphenyl-N-propyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.

Molecular Properties

Compound Name(9R)-5-ethyl-3,9-diphenyl-N-propyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
PubChem CID92892352
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name(9R)-5-ethyl-3,9-diphenyl-N-propyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCCCNC(=O)N1Cc2c(CC)nn(-c3ccccc3)c2-n2cccc2[C@H]1c1ccccc1
InChIInChI=1S/C27H29N5O/c1-3-17-28-27(33)31-19-22-23(4-2)29-32(21-14-9-6-10-15-21)26(22)30-18-11-16-24(30)25(31)20-12-7-5-8-13-20/h5-16,18,25H,3-4,17,19H2,1-2H3,(H,28,33)/t25-/m1/s1
InChIKeyOHQFODFGHBJUIW-RUZDIDTESA-N
XLogP5.25
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9R)-5-ethyl-3,9-diphenyl-N-propyl-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

(9S)-5-ethyl-9-(4-methylphenyl)-3-phenyl-N-propyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92892371
(9S)-5-ethyl-N-[(4-methylphenyl)methyl]-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874161
ethyl 2-[[(9S)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate
CID 92874159
5-ethyl-9-(4-fluorophenyl)-3-phenyl-N-(2-phenylethyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348062
(9S)-N-cyclohexyl-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874173
(9S)-N-(3,5-dimethylphenyl)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874121
(9R)-5-ethyl-9-(3-fluorophenyl)-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 92874516
N-(2,5-dimethylphenyl)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348198
ethyl 3-[[(9R)-5-ethyl-9-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]propanoate
CID 92892528
5-ethyl-9-(3-fluorophenyl)-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 50797829
5-ethyl-N-(2-fluorophenyl)-9-(4-fluorophenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348054
(9S)-5-ethyl-9-(3-methoxyphenyl)-N-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92867298

Frequently Asked Questions

What is the IUPAC name of (9R)-5-ethyl-3,9-diphenyl-N-propyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The IUPAC name of (9R)-5-ethyl-3,9-diphenyl-N-propyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 92892352) is (9R)-5-ethyl-3,9-diphenyl-N-propyl-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 (9R)-5-ethyl-3,9-diphenyl-N-propyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The canonical SMILES for (9R)-5-ethyl-3,9-diphenyl-N-propyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is CCCNC(=O)N1Cc2c(CC)nn(-c3ccccc3)c2-n2cccc2[C@H]1c1ccccc1.
What is the InChIKey of (9R)-5-ethyl-3,9-diphenyl-N-propyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The InChIKey is OHQFODFGHBJUIW-RUZDIDTESA-N. The full InChI is InChI=1S/C27H29N5O/c1-3-17-28-27(33)31-19-22-23(4-2)29-32(21-14-9-6-10-15-21)26(22)30-18-11-16-24(30)25(31)20-12-7-5-8-13-20/h5-16,18,25H,3-4,17,19H2,1-2H3,(H,28,33)/t25-/m1/s1.
What are the key properties of (9R)-5-ethyl-3,9-diphenyl-N-propyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
(9R)-5-ethyl-3,9-diphenyl-N-propyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-5-ethyl-3,9-diphenyl-N-propyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is sourced from PubChem (CID 92892352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).