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

C31H38N6O3 — CID 67072417

IUPACN-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-(1-pyridin-2-ylpiperidine-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)C1CCN(c2ccccn2)CC1
InChIInChI=1S/C31H38N6O3/c1-31(2,3)27(34-28(38)25-16-21-8-4-5-9-24(21)33-25)30(40)37-19-22-17-23(37)18-36(22)29(39)20-11-14-35(15-12-20)26-10-6-7-13-32-26/h4-10,13,16,20,22-23,27,33H,11-12,14-15,17-19H2,1-3H3,(H,34,38)/t22-,23-,27+/m0/s1
InChIKeyZJHBRFCDQDTYSA-VMODYCNZSA-N
MW542.68 g/mol
LogP3.44
Rot. Bonds5

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

N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-(1-pyridin-2-ylpiperidine-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide (PubChem CID 67072417) has the molecular formula C31H38N6O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-(1-pyridin-2-ylpiperidine-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-(1-pyridin-2-ylpiperidine-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide
PubChem CID67072417
Molecular FormulaC31H38N6O3
Molecular Weight542.68 g/mol
Exact Mass542.30
IUPAC NameN-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-(1-pyridin-2-ylpiperidine-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)C1CCN(c2ccccn2)CC1
InChIInChI=1S/C31H38N6O3/c1-31(2,3)27(34-28(38)25-16-21-8-4-5-9-24(21)33-25)30(40)37-19-22-17-23(37)18-36(22)29(39)20-11-14-35(15-12-20)26-10-6-7-13-32-26/h4-10,13,16,20,22-23,27,33H,11-12,14-15,17-19H2,1-3H3,(H,34,38)/t22-,23-,27+/m0/s1
InChIKeyZJHBRFCDQDTYSA-VMODYCNZSA-N
XLogP3.44
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-(1-pyridin-2-ylpiperidine-4-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-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-(1-pyridin-2-ylpiperidine-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-(1-pyridin-2-ylpiperidine-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide (CID 67072417) is N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-(1-pyridin-2-ylpiperidine-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-(1-pyridin-2-ylpiperidine-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-(1-pyridin-2-ylpiperidine-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide is CC(C)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)C1CCN(c2ccccn2)CC1.
What is the InChIKey of N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-(1-pyridin-2-ylpiperidine-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is ZJHBRFCDQDTYSA-VMODYCNZSA-N. The full InChI is InChI=1S/C31H38N6O3/c1-31(2,3)27(34-28(38)25-16-21-8-4-5-9-24(21)33-25)30(40)37-19-22-17-23(37)18-36(22)29(39)20-11-14-35(15-12-20)26-10-6-7-13-32-26/h4-10,13,16,20,22-23,27,33H,11-12,14-15,17-19H2,1-3H3,(H,34,38)/t22-,23-,27+/m0/s1.
What are the key properties of N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-(1-pyridin-2-ylpiperidine-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide?
N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-(1-pyridin-2-ylpiperidine-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 542.68 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-(1-pyridin-2-ylpiperidine-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 67072417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).