2-[(1S,5R)-6-[[1-(1H-indol-4-ylmethyl)-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethylcarbamic acid

C25H28N6O5 — CID 135341762

IUPAC2-[(1S,5R)-6-[[1-(1H-indol-4-ylmethyl)-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethylcarbamic acid
SMILESCNC(=O)c1cc(C(=O)NC2[C@H]3CN(CCNC(=O)O)C[C@@H]23)cn(Cc2cccc3[nH]ccc23)c1=O
InChIInChI=1S/C25H28N6O5/c1-26-23(33)17-9-15(11-31(24(17)34)10-14-3-2-4-20-16(14)5-6-27-20)22(32)29-21-18-12-30(13-19(18)21)8-7-28-25(35)36/h2-6,9,11,18-19,21,27-28H,7-8,10,12-13H2,1H3,(H,26,33)(H,29,32)(H,35,36)/t18-,19+,21?
InChIKeyUZHABENLJOOFTH-PMSBKCLSSA-N
MW492.54 g/mol
LogP0.67
Rot. Bonds8

About 2-[(1S,5R)-6-[[1-(1H-indol-4-ylmethyl)-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethylcarbamic acid

2-[(1S,5R)-6-[[1-(1H-indol-4-ylmethyl)-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethylcarbamic acid (PubChem CID 135341762) has the molecular formula C25H28N6O5 and a molecular weight of 492.54 g/mol. Its IUPAC name is 2-[(1S,5R)-6-[[1-(1H-indol-4-ylmethyl)-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[(1S,5R)-6-[[1-(1H-indol-4-ylmethyl)-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethylcarbamic acid
PubChem CID135341762
Molecular FormulaC25H28N6O5
Molecular Weight492.54 g/mol
Exact Mass492.21
IUPAC Name2-[(1S,5R)-6-[[1-(1H-indol-4-ylmethyl)-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethylcarbamic acid
SMILESCNC(=O)c1cc(C(=O)NC2[C@H]3CN(CCNC(=O)O)C[C@@H]23)cn(Cc2cccc3[nH]ccc23)c1=O
InChIInChI=1S/C25H28N6O5/c1-26-23(33)17-9-15(11-31(24(17)34)10-14-3-2-4-20-16(14)5-6-27-20)22(32)29-21-18-12-30(13-19(18)21)8-7-28-25(35)36/h2-6,9,11,18-19,21,27-28H,7-8,10,12-13H2,1H3,(H,26,33)(H,29,32)(H,35,36)/t18-,19+,21?
InChIKeyUZHABENLJOOFTH-PMSBKCLSSA-N
XLogP0.67
TPSA148.56 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 50.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[(1S,5R)-6-[[1-(1H-indol-4-ylmethyl)-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethylcarbamic acid with MolForge

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Related Compounds

1-(1H-indol-4-ylmethyl)-3-N-methyl-2-oxopyridine-3,5-dicarboxamide
CID 126676411
1-(1H-indol-4-ylmethyl)-3-N-methyl-2-oxo-5-N-propan-2-ylpyridine-3,5-dicarboxamide
CID 171638843
5-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide
CID 162227887
5-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide;5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide
CID 161227412
5-[2-(2-ethoxycyclopropyl)acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide
CID 160951853
1-(1H-indol-4-ylmethyl)-N-methyl-2-oxo-5-(5-piperidin-4-ylpentanoyl)pyridine-3-carboxamide
CID 161110422
5-N-cyclopropyl-3-N-methyl-2-oxo-1-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)pyridine-3,5-dicarboxamide
CID 135323708
1-[(2-fluoro-3-methylphenyl)methyl]-3-N-methyl-5-N-[(1R,2R)-2-methylcyclopropyl]-2-oxopyridine-3,5-dicarboxamide
CID 126676368
1-[(2-fluoro-3-methylphenyl)methyl]-5-N-[2-(hydroxymethyl)cyclopropyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide
CID 126676370
3-[[1-benzyl-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propylcarbamic acid
CID 135341859
5-N-cyclopropyl-3-N-methyl-1-[(2-methyl-1,3-benzoxazol-7-yl)methyl]-2-oxopyridine-3,5-dicarboxamide
CID 139538189
4-N-(3-azabicyclo[3.1.0]hexan-6-yl)-6-(1H-indol-4-ylmethyl)-2-N-methylpyridine-2,4-dicarboxamide
CID 155238143

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-6-[[1-(1H-indol-4-ylmethyl)-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethylcarbamic acid?
The IUPAC name of 2-[(1S,5R)-6-[[1-(1H-indol-4-ylmethyl)-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethylcarbamic acid (CID 135341762) is 2-[(1S,5R)-6-[[1-(1H-indol-4-ylmethyl)-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[(1S,5R)-6-[[1-(1H-indol-4-ylmethyl)-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethylcarbamic acid?
The canonical SMILES for 2-[(1S,5R)-6-[[1-(1H-indol-4-ylmethyl)-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethylcarbamic acid is CNC(=O)c1cc(C(=O)NC2[C@H]3CN(CCNC(=O)O)C[C@@H]23)cn(Cc2cccc3[nH]ccc23)c1=O.
What is the InChIKey of 2-[(1S,5R)-6-[[1-(1H-indol-4-ylmethyl)-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethylcarbamic acid?
The InChIKey is UZHABENLJOOFTH-PMSBKCLSSA-N. The full InChI is InChI=1S/C25H28N6O5/c1-26-23(33)17-9-15(11-31(24(17)34)10-14-3-2-4-20-16(14)5-6-27-20)22(32)29-21-18-12-30(13-19(18)21)8-7-28-25(35)36/h2-6,9,11,18-19,21,27-28H,7-8,10,12-13H2,1H3,(H,26,33)(H,29,32)(H,35,36)/t18-,19+,21?.
What are the key properties of 2-[(1S,5R)-6-[[1-(1H-indol-4-ylmethyl)-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethylcarbamic acid?
2-[(1S,5R)-6-[[1-(1H-indol-4-ylmethyl)-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethylcarbamic acid has a molecular weight of 492.54 g/mol, XLogP of 0.67, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-6-[[1-(1H-indol-4-ylmethyl)-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethylcarbamic acid is sourced from PubChem (CID 135341762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).