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

C31H33N7O3 — CID 70234420

IUPACN-[(2S)-1-[(1S,4S)-5-[5-(5-amino-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-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)c1ccc(-c2ccc(N)cn2)cn1
InChIInChI=1S/C31H33N7O3/c1-31(2,3)27(36-28(39)26-12-18-6-4-5-7-24(18)35-26)30(41)38-17-21-13-22(38)16-37(21)29(40)25-10-8-19(14-33-25)23-11-9-20(32)15-34-23/h4-12,14-15,21-22,27,35H,13,16-17,32H2,1-3H3,(H,36,39)/t21-,22-,27+/m0/s1
InChIKeyQMPGLDKCWOAGQG-BCQCSXDESA-N
MW551.65 g/mol
LogP3.48
Rot. Bonds5

About N-[(2S)-1-[(1S,4S)-5-[5-(5-amino-2-pyridinyl)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-(5-amino-2-pyridinyl)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 70234420) has the molecular formula C31H33N7O3 and a molecular weight of 551.65 g/mol. Its IUPAC name is N-[(2S)-1-[(1S,4S)-5-[5-(5-amino-2-pyridinyl)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-(5-amino-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
PubChem CID70234420
Molecular FormulaC31H33N7O3
Molecular Weight551.65 g/mol
Exact Mass551.26
IUPAC NameN-[(2S)-1-[(1S,4S)-5-[5-(5-amino-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-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)c1ccc(-c2ccc(N)cn2)cn1
InChIInChI=1S/C31H33N7O3/c1-31(2,3)27(36-28(39)26-12-18-6-4-5-7-24(18)35-26)30(41)38-17-21-13-22(38)16-37(21)29(40)25-10-8-19(14-33-25)23-11-9-20(32)15-34-23/h4-12,14-15,21-22,27,35H,13,16-17,32H2,1-3H3,(H,36,39)/t21-,22-,27+/m0/s1
InChIKeyQMPGLDKCWOAGQG-BCQCSXDESA-N
XLogP3.48
TPSA137.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.65
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[(1S,4S)-5-[5-(5-amino-2-pyridinyl)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-(5-amino-2-pyridinyl)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-(5-amino-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 70234420) is N-[(2S)-1-[(1S,4S)-5-[5-(5-amino-2-pyridinyl)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-(5-amino-2-pyridinyl)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-(5-amino-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-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)c1ccc(-c2ccc(N)cn2)cn1.
What is the InChIKey of N-[(2S)-1-[(1S,4S)-5-[5-(5-amino-2-pyridinyl)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 QMPGLDKCWOAGQG-BCQCSXDESA-N. The full InChI is InChI=1S/C31H33N7O3/c1-31(2,3)27(36-28(39)26-12-18-6-4-5-7-24(18)35-26)30(41)38-17-21-13-22(38)16-37(21)29(40)25-10-8-19(14-33-25)23-11-9-20(32)15-34-23/h4-12,14-15,21-22,27,35H,13,16-17,32H2,1-3H3,(H,36,39)/t21-,22-,27+/m0/s1.
What are the key properties of N-[(2S)-1-[(1S,4S)-5-[5-(5-amino-2-pyridinyl)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-(5-amino-2-pyridinyl)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 551.65 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1S,4S)-5-[5-(5-amino-2-pyridinyl)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 70234420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).