5-(4-methoxy-1H-indole-2-carbonyl)-2-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide

C33H38N4O6 — CID 162695487

IUPAC5-(4-methoxy-1H-indole-2-carbonyl)-2-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3CC4(CC3C(N)=O)CC4[C@H](C[C@@H]3CCCNC3=O)C(=O)COCc3ccccc3)cc12
InChIInChI=1S/C33H38N4O6/c1-42-29-11-5-10-25-23(29)14-26(36-25)32(41)37-19-33(16-27(37)30(34)39)15-24(33)22(13-21-9-6-12-35-31(21)40)28(38)18-43-17-20-7-3-2-4-8-20/h2-5,7-8,10-11,14,21-22,24,27,36H,6,9,12-13,15-19H2,1H3,(H2,34,39)(H,35,40)/t21-,22-,24?,27?,33?/m0/s1
InChIKeyMZJKDTRKYRTVRD-LPTZZOENSA-N
MW586.69 g/mol
LogP3.20
Rot. Bonds11

About 5-(4-methoxy-1H-indole-2-carbonyl)-2-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide

5-(4-methoxy-1H-indole-2-carbonyl)-2-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 162695487) has the molecular formula C33H38N4O6 and a molecular weight of 586.69 g/mol. Its IUPAC name is 5-(4-methoxy-1H-indole-2-carbonyl)-2-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

Compound Name5-(4-methoxy-1H-indole-2-carbonyl)-2-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
PubChem CID162695487
Molecular FormulaC33H38N4O6
Molecular Weight586.69 g/mol
Exact Mass586.28
IUPAC Name5-(4-methoxy-1H-indole-2-carbonyl)-2-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3CC4(CC3C(N)=O)CC4[C@H](C[C@@H]3CCCNC3=O)C(=O)COCc3ccccc3)cc12
InChIInChI=1S/C33H38N4O6/c1-42-29-11-5-10-25-23(29)14-26(36-25)32(41)37-19-33(16-27(37)30(34)39)15-24(33)22(13-21-9-6-12-35-31(21)40)28(38)18-43-17-20-7-3-2-4-8-20/h2-5,7-8,10-11,14,21-22,24,27,36H,6,9,12-13,15-19H2,1H3,(H2,34,39)(H,35,40)/t21-,22-,24?,27?,33?/m0/s1
InChIKeyMZJKDTRKYRTVRD-LPTZZOENSA-N
XLogP3.20
TPSA143.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.69
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 163850894
2-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxopiperidin-3-yl)-4-phenylmethoxybutan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide
CID 162695492
N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide
CID 162479216
(3S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(3S)-2-oxo-5-[(3R)-2-oxopyrrolidin-3-yl]-1-phenylmethoxypentan-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 166936759
2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxopiperidin-3-yl)pentan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxopiperidin-3-yl)-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;1-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxopiperidin-3-yl)pentan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide;1-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxopiperidin-3-yl)-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 163776731
(3S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 163638625
(3S,6S)-N-[4-(benzylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
CID 166936686
N-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide
CID 166744848
(7S)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide
CID 162695312
methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 162479066
(2S)-2-[[2-(4-methoxy-1H-indole-2-carbonyl)-2-aza-5-silaspiro[4.4]nonane-3-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid
CID 174050698
(3S)-N-benzyl-N'-[(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptan-6-yl]-2-hydroxy-3-[[(3S)-2-oxopiperidin-3-yl]methyl]butanediamide
CID 168865280

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-1H-indole-2-carbonyl)-2-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?
The IUPAC name of 5-(4-methoxy-1H-indole-2-carbonyl)-2-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide (CID 162695487) is 5-(4-methoxy-1H-indole-2-carbonyl)-2-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide.
What is the SMILES notation for 5-(4-methoxy-1H-indole-2-carbonyl)-2-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?
The canonical SMILES for 5-(4-methoxy-1H-indole-2-carbonyl)-2-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide is COc1cccc2[nH]c(C(=O)N3CC4(CC3C(N)=O)CC4[C@H](C[C@@H]3CCCNC3=O)C(=O)COCc3ccccc3)cc12.
What is the InChIKey of 5-(4-methoxy-1H-indole-2-carbonyl)-2-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?
The InChIKey is MZJKDTRKYRTVRD-LPTZZOENSA-N. The full InChI is InChI=1S/C33H38N4O6/c1-42-29-11-5-10-25-23(29)14-26(36-25)32(41)37-19-33(16-27(37)30(34)39)15-24(33)22(13-21-9-6-12-35-31(21)40)28(38)18-43-17-20-7-3-2-4-8-20/h2-5,7-8,10-11,14,21-22,24,27,36H,6,9,12-13,15-19H2,1H3,(H2,34,39)(H,35,40)/t21-,22-,24?,27?,33?/m0/s1.
What are the key properties of 5-(4-methoxy-1H-indole-2-carbonyl)-2-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?
5-(4-methoxy-1H-indole-2-carbonyl)-2-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 586.69 g/mol, XLogP of 3.20, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-1H-indole-2-carbonyl)-2-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 162695487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).