methyl 6-[6-[(1S,4S)-5-[(2S)-2-[2-(1H-indol-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate

C34H35N5O5 — CID 58286409

IUPACmethyl 6-[6-[(1S,4S)-5-[(2S)-2-[2-(1H-indol-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](CC(=O)c3cc4ccccc4[nH]3)C(C)(C)C)nc2)nc1
InChIInChI=1S/C34H35N5O5/c1-34(2,3)25(15-30(40)29-13-20-7-5-6-8-27(20)37-29)31(41)38-18-24-14-23(38)19-39(24)32(42)28-12-9-21(16-36-28)26-11-10-22(17-35-26)33(43)44-4/h5-13,16-17,23-25,37H,14-15,18-19H2,1-4H3/t23-,24-,25+/m0/s1
InChIKeyPZGDZISDSYITGL-CCDWMCETSA-N
MW593.68 g/mol
LogP4.77
Rot. Bonds7

About methyl 6-[6-[(1S,4S)-5-[(2S)-2-[2-(1H-indol-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate

methyl 6-[6-[(1S,4S)-5-[(2S)-2-[2-(1H-indol-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 58286409) has the molecular formula C34H35N5O5 and a molecular weight of 593.68 g/mol. Its IUPAC name is methyl 6-[6-[(1S,4S)-5-[(2S)-2-[2-(1H-indol-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[6-[(1S,4S)-5-[(2S)-2-[2-(1H-indol-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate
PubChem CID58286409
Molecular FormulaC34H35N5O5
Molecular Weight593.68 g/mol
Exact Mass593.26
IUPAC Namemethyl 6-[6-[(1S,4S)-5-[(2S)-2-[2-(1H-indol-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](CC(=O)c3cc4ccccc4[nH]3)C(C)(C)C)nc2)nc1
InChIInChI=1S/C34H35N5O5/c1-34(2,3)25(15-30(40)29-13-20-7-5-6-8-27(20)37-29)31(41)38-18-24-14-23(38)19-39(24)32(42)28-12-9-21(16-36-28)26-11-10-22(17-35-26)33(43)44-4/h5-13,16-17,23-25,37H,14-15,18-19H2,1-4H3/t23-,24-,25+/m0/s1
InChIKeyPZGDZISDSYITGL-CCDWMCETSA-N
XLogP4.77
TPSA125.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.68
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-[6-[(1S,4S)-5-[(2S)-2-[2-(1H-indol-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (1R,12S)-10-(1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 15294326
ethyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate
CID 3190871
methyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate
CID 3190872
1-[2-(1H-Indol-3-yl)-2-oxo-acetyl]-piperidine-3-carboxylic acid benzyl ester
CID 15547888
3-{3-[(S)-1-((S)-5-Amino-1-tert-butoxycarbonyl-pentylcarbamoyl)-2-(1H-indol-3-yl)-propylcarbamoyl]-piperidin-1-ylmethyl}-benzoic acid methyl ester
CID 44355050
methyl 3-[4-[3-[2-(methylamino)ethyl]indol-1-yl]-2,5-dioxopyrrol-3-yl]-1H-indole-5-carboxylate
CID 44453286
ethyl 3,5-dimethyl-4-[(1-pyridin-2-yl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)carbonyl]-1H-pyrrole-2-carboxylate
CID 16191611
methyl (1R,3R)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 52945647
methyl (1S,3R)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 52946935
[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 57401394
US10660877, Example 762
CID 134329244
methyl 1-(7-acetamido-5,8-dioxo-6-pyrrolidin-1-ylquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 11409866

Frequently Asked Questions

What is the IUPAC name of methyl 6-[6-[(1S,4S)-5-[(2S)-2-[2-(1H-indol-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[6-[(1S,4S)-5-[(2S)-2-[2-(1H-indol-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate (CID 58286409) is methyl 6-[6-[(1S,4S)-5-[(2S)-2-[2-(1H-indol-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[6-[(1S,4S)-5-[(2S)-2-[2-(1H-indol-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[6-[(1S,4S)-5-[(2S)-2-[2-(1H-indol-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate is COC(=O)c1ccc(-c2ccc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](CC(=O)c3cc4ccccc4[nH]3)C(C)(C)C)nc2)nc1.
What is the InChIKey of methyl 6-[6-[(1S,4S)-5-[(2S)-2-[2-(1H-indol-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is PZGDZISDSYITGL-CCDWMCETSA-N. The full InChI is InChI=1S/C34H35N5O5/c1-34(2,3)25(15-30(40)29-13-20-7-5-6-8-27(20)37-29)31(41)38-18-24-14-23(38)19-39(24)32(42)28-12-9-21(16-36-28)26-11-10-22(17-35-26)33(43)44-4/h5-13,16-17,23-25,37H,14-15,18-19H2,1-4H3/t23-,24-,25+/m0/s1.
What are the key properties of methyl 6-[6-[(1S,4S)-5-[(2S)-2-[2-(1H-indol-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate?
methyl 6-[6-[(1S,4S)-5-[(2S)-2-[2-(1H-indol-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 593.68 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[6-[(1S,4S)-5-[(2S)-2-[2-(1H-indol-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 58286409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).