2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-oxan-4-yl(phenyl)methyl]carbazole-4-carboxamide

C33H35N3O4 — CID 90376135

IUPAC2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-oxan-4-yl(phenyl)methyl]carbazole-4-carboxamide
SMILESCc1noc(C)c1-c1cc(C(N)=O)c2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C33H35N3O4/c1-19-29(20(2)40-35-19)23-16-26(32(34)37)30-25-11-10-24(33(3,4)38)18-27(25)36(28(30)17-23)31(21-8-6-5-7-9-21)22-12-14-39-15-13-22/h5-11,16-18,22,31,38H,12-15H2,1-4H3,(H2,34,37)/t31-/m1/s1
InChIKeyVTHVPYFGFCBBJH-WJOKGBTCSA-N
MW537.66 g/mol
LogP6.41
Rot. Bonds6

About 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-oxan-4-yl(phenyl)methyl]carbazole-4-carboxamide

2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-oxan-4-yl(phenyl)methyl]carbazole-4-carboxamide (PubChem CID 90376135) has the molecular formula C33H35N3O4 and a molecular weight of 537.66 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-oxan-4-yl(phenyl)methyl]carbazole-4-carboxamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-oxan-4-yl(phenyl)methyl]carbazole-4-carboxamide
PubChem CID90376135
Molecular FormulaC33H35N3O4
Molecular Weight537.66 g/mol
Exact Mass537.26
IUPAC Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-oxan-4-yl(phenyl)methyl]carbazole-4-carboxamide
SMILESCc1noc(C)c1-c1cc(C(N)=O)c2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C33H35N3O4/c1-19-29(20(2)40-35-19)23-16-26(32(34)37)30-25-11-10-24(33(3,4)38)18-27(25)36(28(30)17-23)31(21-8-6-5-7-9-21)22-12-14-39-15-13-22/h5-11,16-18,22,31,38H,12-15H2,1-4H3,(H2,34,37)/t31-/m1/s1
InChIKeyVTHVPYFGFCBBJH-WJOKGBTCSA-N
XLogP6.41
TPSA103.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-oxan-4-yl(phenyl)methyl]carbazole-4-carboxamide?
The IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-oxan-4-yl(phenyl)methyl]carbazole-4-carboxamide (CID 90376135) is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-oxan-4-yl(phenyl)methyl]carbazole-4-carboxamide.
What is the SMILES notation for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-oxan-4-yl(phenyl)methyl]carbazole-4-carboxamide?
The canonical SMILES for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-oxan-4-yl(phenyl)methyl]carbazole-4-carboxamide is Cc1noc(C)c1-c1cc(C(N)=O)c2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-oxan-4-yl(phenyl)methyl]carbazole-4-carboxamide?
The InChIKey is VTHVPYFGFCBBJH-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H35N3O4/c1-19-29(20(2)40-35-19)23-16-26(32(34)37)30-25-11-10-24(33(3,4)38)18-27(25)36(28(30)17-23)31(21-8-6-5-7-9-21)22-12-14-39-15-13-22/h5-11,16-18,22,31,38H,12-15H2,1-4H3,(H2,34,37)/t31-/m1/s1.
What are the key properties of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-oxan-4-yl(phenyl)methyl]carbazole-4-carboxamide?
2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-oxan-4-yl(phenyl)methyl]carbazole-4-carboxamide has a molecular weight of 537.66 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-oxan-4-yl(phenyl)methyl]carbazole-4-carboxamide is sourced from PubChem (CID 90376135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).