tert-butyl 2-[[[4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate

C30H34N4O4 — CID 159412877

IUPACtert-butyl 2-[[[4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNC(=O)c1ccc(C2CC2C(=O)Nc2ccc3cnccc3c2)cc1
InChIInChI=1S/C30H34N4O4/c1-30(2,3)38-29(37)34-14-4-5-24(34)18-32-27(35)20-8-6-19(7-9-20)25-16-26(25)28(36)33-23-11-10-22-17-31-13-12-21(22)15-23/h6-13,15,17,24-26H,4-5,14,16,18H2,1-3H3,(H,32,35)(H,33,36)
InChIKeyLOUKMMSQJBBUCE-UHFFFAOYSA-N
MW514.63 g/mol
LogP5.11
Rot. Bonds6

About tert-butyl 2-[[[4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[[4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 159412877) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is tert-butyl 2-[[[4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID159412877
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC Nametert-butyl 2-[[[4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNC(=O)c1ccc(C2CC2C(=O)Nc2ccc3cnccc3c2)cc1
InChIInChI=1S/C30H34N4O4/c1-30(2,3)38-29(37)34-14-4-5-24(34)18-32-27(35)20-8-6-19(7-9-20)25-16-26(25)28(36)33-23-11-10-22-17-31-13-12-21(22)15-23/h6-13,15,17,24-26H,4-5,14,16,18H2,1-3H3,(H,32,35)(H,33,36)
InChIKeyLOUKMMSQJBBUCE-UHFFFAOYSA-N
XLogP5.11
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[[[4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid
CID 135349582
tert-butyl 4-[[[4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 135349493
4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-4-ylmethyl)benzamide
CID 142446993
N-(2-ethylpentyl)-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzamide
CID 155370547
N-isoquinolin-6-yl-2-pyridin-4-ylcyclopropane-1-carboxamide
CID 135200030
sulfane;trans-(1S,2S)-N-isoquinolin-6-yl-2-phenylcyclopropane-1-carboxamide
CID 159567121
tert-butyl (2S)-2-[(pyridin-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 10564494
[4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]phenyl] morpholine-4-carboxylate
CID 142446837
tert-butyl 4-[4-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]phenyl]piperazine-1-carboxylate
CID 155737221
tert-butyl (2S)-2-[(pyrazine-2-carbonylamino)methyl]piperidine-1-carboxylate
CID 95376646
tert-butyl 2-[[(3-fluorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 123815493
tert-butyl (2R)-2-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 97172788

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[[4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate (CID 159412877) is tert-butyl 2-[[[4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[[4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CNC(=O)c1ccc(C2CC2C(=O)Nc2ccc3cnccc3c2)cc1.
What is the InChIKey of tert-butyl 2-[[[4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is LOUKMMSQJBBUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-30(2,3)38-29(37)34-14-4-5-24(34)18-32-27(35)20-8-6-19(7-9-20)25-16-26(25)28(36)33-23-11-10-22-17-31-13-12-21(22)15-23/h6-13,15,17,24-26H,4-5,14,16,18H2,1-3H3,(H,32,35)(H,33,36).
What are the key properties of tert-butyl 2-[[[4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[[4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 514.63 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 159412877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).