N-[(2S)-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

C31H34N6O4 — CID 67215854

IUPACN-[(2S)-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCc1noc(C)c1-c1ccc(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)C(C)(C)C)nc1
InChIInChI=1S/C31H34N6O4/c1-17-26(18(2)41-35-17)20-10-11-24(32-14-20)29(39)36-15-22-13-21(36)16-37(22)30(40)27(31(3,4)5)34-28(38)25-12-19-8-6-7-9-23(19)33-25/h6-12,14,21-22,27,33H,13,15-16H2,1-5H3,(H,34,38)/t21-,22-,27+/m0/s1
InChIKeyBVHJNFOZDWWGJA-BCQCSXDESA-N
MW554.65 g/mol
LogP4.10
Rot. Bonds5

About N-[(2S)-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

N-[(2S)-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 67215854) has the molecular formula C31H34N6O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is N-[(2S)-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
PubChem CID67215854
Molecular FormulaC31H34N6O4
Molecular Weight554.65 g/mol
Exact Mass554.26
IUPAC NameN-[(2S)-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCc1noc(C)c1-c1ccc(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)C(C)(C)C)nc1
InChIInChI=1S/C31H34N6O4/c1-17-26(18(2)41-35-17)20-10-11-24(32-14-20)29(39)36-15-22-13-21(36)16-37(22)30(40)27(31(3,4)5)34-28(38)25-12-19-8-6-7-9-23(19)33-25/h6-12,14,21-22,27,33H,13,15-16H2,1-5H3,(H,34,38)/t21-,22-,27+/m0/s1
InChIKeyBVHJNFOZDWWGJA-BCQCSXDESA-N
XLogP4.10
TPSA124.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 67215854) is N-[(2S)-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is Cc1noc(C)c1-c1ccc(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)C(C)(C)C)nc1.
What is the InChIKey of N-[(2S)-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is BVHJNFOZDWWGJA-BCQCSXDESA-N. The full InChI is InChI=1S/C31H34N6O4/c1-17-26(18(2)41-35-17)20-10-11-24(32-14-20)29(39)36-15-22-13-21(36)16-37(22)30(40)27(31(3,4)5)34-28(38)25-12-19-8-6-7-9-23(19)33-25/h6-12,14,21-22,27,33H,13,15-16H2,1-5H3,(H,34,38)/t21-,22-,27+/m0/s1.
What are the key properties of N-[(2S)-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
N-[(2S)-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 554.65 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 67215854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).