(9S)-5-[3-(dimethylamino)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

C28H28N6O2 — CID 86293382

IUPAC(9S)-5-[3-(dimethylamino)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESCN(C)c1cccc(-c2ccc3c(n2)N(C(=O)Nc2cccc(-c4cnco4)c2)[C@H]2CCCN3C2)c1
InChIInChI=1S/C28H28N6O2/c1-32(2)22-9-4-6-19(15-22)24-11-12-25-27(31-24)34(23-10-5-13-33(25)17-23)28(35)30-21-8-3-7-20(14-21)26-16-29-18-36-26/h3-4,6-9,11-12,14-16,18,23H,5,10,13,17H2,1-2H3,(H,30,35)/t23-/m0/s1
InChIKeyXSQLHBMUYIMJCU-QHCPKHFHSA-N
MW480.57 g/mol
LogP5.49
Rot. Bonds4

About (9S)-5-[3-(dimethylamino)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

(9S)-5-[3-(dimethylamino)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (PubChem CID 86293382) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is (9S)-5-[3-(dimethylamino)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-5-[3-(dimethylamino)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
PubChem CID86293382
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name(9S)-5-[3-(dimethylamino)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESCN(C)c1cccc(-c2ccc3c(n2)N(C(=O)Nc2cccc(-c4cnco4)c2)[C@H]2CCCN3C2)c1
InChIInChI=1S/C28H28N6O2/c1-32(2)22-9-4-6-19(15-22)24-11-12-25-27(31-24)34(23-10-5-13-33(25)17-23)28(35)30-21-8-3-7-20(14-21)26-16-29-18-36-26/h3-4,6-9,11-12,14-16,18,23H,5,10,13,17H2,1-2H3,(H,30,35)/t23-/m0/s1
InChIKeyXSQLHBMUYIMJCU-QHCPKHFHSA-N
XLogP5.49
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9S)-5-[3-(dimethylamino)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide with MolForge

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Related Compounds

(9R)-5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118124603
(9S)-5-(2-methyl-4-pyridinyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969310
(9R)-5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118124585
(9R)-N-[3-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 86292811
10-[3-(dimethylamino)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide
CID 130437267
(9R)-5-[3-(dimethylamino)phenyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118969154
5-(3-fluorophenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118974384
(9R)-5-[3-(dimethylamino)phenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118969152
(9S)-5-[3-(dimethylamino)phenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118969228
(9S)-5-(5-fluoro-3-pyridinyl)-N-[5-(1,3-oxazol-5-yl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969467
(9R)-5-(2-methyl-4-pyridinyl)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121350460
N-[1-[5-[3-(dimethylamino)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-yl]ethenyl]-5-fluoropyridin-2-amine
CID 137401228

Frequently Asked Questions

What is the IUPAC name of (9S)-5-[3-(dimethylamino)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-5-[3-(dimethylamino)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (CID 86293382) is (9S)-5-[3-(dimethylamino)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-5-[3-(dimethylamino)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-5-[3-(dimethylamino)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is CN(C)c1cccc(-c2ccc3c(n2)N(C(=O)Nc2cccc(-c4cnco4)c2)[C@H]2CCCN3C2)c1.
What is the InChIKey of (9S)-5-[3-(dimethylamino)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The InChIKey is XSQLHBMUYIMJCU-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-32(2)22-9-4-6-19(15-22)24-11-12-25-27(31-24)34(23-10-5-13-33(25)17-23)28(35)30-21-8-3-7-20(14-21)26-16-29-18-36-26/h3-4,6-9,11-12,14-16,18,23H,5,10,13,17H2,1-2H3,(H,30,35)/t23-/m0/s1.
What are the key properties of (9S)-5-[3-(dimethylamino)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
(9S)-5-[3-(dimethylamino)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide has a molecular weight of 480.57 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-[3-(dimethylamino)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 86293382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).