tert-butyl 2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate

C34H41N7O4 — CID 66940265

IUPACtert-butyl 2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CN1CCCC(CNC(=O)c2cccc3[nH]c(NC(=O)c4cc5ccccc5cn4)nc23)C1
InChIInChI=1S/C34H41N7O4/c1-34(2,3)45-33(44)41-16-8-12-25(41)21-40-15-7-9-22(20-40)18-36-30(42)26-13-6-14-27-29(26)38-32(37-27)39-31(43)28-17-23-10-4-5-11-24(23)19-35-28/h4-6,10-11,13-14,17,19,22,25H,7-9,12,15-16,18,20-21H2,1-3H3,(H,36,42)(H2,37,38,39,43)
InChIKeyGCMDLMOJPHUBLN-UHFFFAOYSA-N
MW611.75 g/mol
LogP5.20
Rot. Bonds7

About tert-butyl 2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 66940265) has the molecular formula C34H41N7O4 and a molecular weight of 611.75 g/mol. Its IUPAC name is tert-butyl 2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID66940265
Molecular FormulaC34H41N7O4
Molecular Weight611.75 g/mol
Exact Mass611.32
IUPAC Nametert-butyl 2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CN1CCCC(CNC(=O)c2cccc3[nH]c(NC(=O)c4cc5ccccc5cn4)nc23)C1
InChIInChI=1S/C34H41N7O4/c1-34(2,3)45-33(44)41-16-8-12-25(41)21-40-15-7-9-22(20-40)18-36-30(42)26-13-6-14-27-29(26)38-32(37-27)39-31(43)28-17-23-10-4-5-11-24(23)19-35-28/h4-6,10-11,13-14,17,19,22,25H,7-9,12,15-16,18,20-21H2,1-3H3,(H,36,42)(H2,37,38,39,43)
InChIKeyGCMDLMOJPHUBLN-UHFFFAOYSA-N
XLogP5.20
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.75
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-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

tert-butyl (2R)-2-[[3-[3-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]-3-oxopropyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 58190957
tert-butyl 2-[[4-[[(2-tert-butyl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 151390789
N-[4-[(4-chlorophenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026661
tert-butyl (3S)-3-[3-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 58191033
N-[4-(3,4-dihydro-2H-thiopyran-6-ylmethylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide;ethane
CID 143294037
3-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-1-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]propan-1-one
CID 58190777
N-[4-[(5-benzyl-1H-imidazol-2-yl)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026529
isoquinoline-3-carbaldehyde;2-(methylamino)-N-(piperidin-3-ylmethyl)-1H-benzimidazole-4-carboxamide
CID 143294063
tert-butyl 2-[[(2-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 86848385
tert-butyl (2R)-2-[[3-(aminomethyl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 66940498
N-[4-[3-[3-(trifluoromethyl)phenyl]propanoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58190915
tert-butyl (2S)-2-[(2R)-2-[2-[(2-chlorobenzoyl)amino]ethylamino]propyl]pyrrolidine-1-carboxylate
CID 97309862

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate (CID 66940265) is tert-butyl 2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CN1CCCC(CNC(=O)c2cccc3[nH]c(NC(=O)c4cc5ccccc5cn4)nc23)C1.
What is the InChIKey of tert-butyl 2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is GCMDLMOJPHUBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O4/c1-34(2,3)45-33(44)41-16-8-12-25(41)21-40-15-7-9-22(20-40)18-36-30(42)26-13-6-14-27-29(26)38-32(37-27)39-31(43)28-17-23-10-4-5-11-24(23)19-35-28/h4-6,10-11,13-14,17,19,22,25H,7-9,12,15-16,18,20-21H2,1-3H3,(H,36,42)(H2,37,38,39,43).
What are the key properties of tert-butyl 2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 611.75 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66940265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).