N-[3,3-dimethyl-1-oxo-1-[(1R,4R)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide

C32H33N5O3 — CID 134247208

IUPACN-[3,3-dimethyl-1-oxo-1-[(1R,4R)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)(C)C(NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@H]2C[C@@H]1CN2C(=O)c1ccc(-c2ccccc2)cn1
InChIInChI=1S/C32H33N5O3/c1-32(2,3)28(35-29(38)27-15-21-11-7-8-12-25(21)34-27)31(40)37-19-23-16-24(37)18-36(23)30(39)26-14-13-22(17-33-26)20-9-5-4-6-10-20/h4-15,17,23-24,28,34H,16,18-19H2,1-3H3,(H,35,38)/t23-,24-,28?/m1/s1
InChIKeyMSNUQZMCADJKQR-KDKXARBFSA-N
MW535.65 g/mol
LogP4.50
Rot. Bonds5

About N-[3,3-dimethyl-1-oxo-1-[(1R,4R)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide

N-[3,3-dimethyl-1-oxo-1-[(1R,4R)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide (PubChem CID 134247208) has the molecular formula C32H33N5O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is N-[3,3-dimethyl-1-oxo-1-[(1R,4R)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[3,3-dimethyl-1-oxo-1-[(1R,4R)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide
PubChem CID134247208
Molecular FormulaC32H33N5O3
Molecular Weight535.65 g/mol
Exact Mass535.26
IUPAC NameN-[3,3-dimethyl-1-oxo-1-[(1R,4R)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)(C)C(NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@H]2C[C@@H]1CN2C(=O)c1ccc(-c2ccccc2)cn1
InChIInChI=1S/C32H33N5O3/c1-32(2,3)28(35-29(38)27-15-21-11-7-8-12-25(21)34-27)31(40)37-19-23-16-24(37)18-36(23)30(39)26-14-13-22(17-33-26)20-9-5-4-6-10-20/h4-15,17,23-24,28,34H,16,18-19H2,1-3H3,(H,35,38)/t23-,24-,28?/m1/s1
InChIKeyMSNUQZMCADJKQR-KDKXARBFSA-N
XLogP4.50
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3,3-dimethyl-1-oxo-1-[(1R,4R)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-1-oxo-1-[(1R,4R)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[3,3-dimethyl-1-oxo-1-[(1R,4R)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide (CID 134247208) is N-[3,3-dimethyl-1-oxo-1-[(1R,4R)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[3,3-dimethyl-1-oxo-1-[(1R,4R)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[3,3-dimethyl-1-oxo-1-[(1R,4R)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide is CC(C)(C)C(NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@H]2C[C@@H]1CN2C(=O)c1ccc(-c2ccccc2)cn1.
What is the InChIKey of N-[3,3-dimethyl-1-oxo-1-[(1R,4R)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is MSNUQZMCADJKQR-KDKXARBFSA-N. The full InChI is InChI=1S/C32H33N5O3/c1-32(2,3)28(35-29(38)27-15-21-11-7-8-12-25(21)34-27)31(40)37-19-23-16-24(37)18-36(23)30(39)26-14-13-22(17-33-26)20-9-5-4-6-10-20/h4-15,17,23-24,28,34H,16,18-19H2,1-3H3,(H,35,38)/t23-,24-,28?/m1/s1.
What are the key properties of N-[3,3-dimethyl-1-oxo-1-[(1R,4R)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide?
N-[3,3-dimethyl-1-oxo-1-[(1R,4R)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 535.65 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-dimethyl-1-oxo-1-[(1R,4R)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 134247208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).