N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-pyrrolidin-1-ylbenzamide

C29H29N5O3 — CID 24797674

IUPACN-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-pyrrolidin-1-ylbenzamide
SMILESNc1nccc2ccc(NC(=O)C(O)C(NC(=O)c3ccc(N4CCCC4)cc3)c3ccccc3)cc12
InChIInChI=1S/C29H29N5O3/c30-27-24-18-22(11-8-19(24)14-15-31-27)32-29(37)26(35)25(20-6-2-1-3-7-20)33-28(36)21-9-12-23(13-10-21)34-16-4-5-17-34/h1-3,6-15,18,25-26,35H,4-5,16-17H2,(H2,30,31)(H,32,37)(H,33,36)
InChIKeyQCDCMOZUSRAUHP-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.89
Rot. Bonds7

About N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-pyrrolidin-1-ylbenzamide

N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-pyrrolidin-1-ylbenzamide (PubChem CID 24797674) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-pyrrolidin-1-ylbenzamide
PubChem CID24797674
Molecular FormulaC29H29N5O3
Molecular Weight495.58 g/mol
Exact Mass495.23
IUPAC NameN-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-pyrrolidin-1-ylbenzamide
SMILESNc1nccc2ccc(NC(=O)C(O)C(NC(=O)c3ccc(N4CCCC4)cc3)c3ccccc3)cc12
InChIInChI=1S/C29H29N5O3/c30-27-24-18-22(11-8-19(24)14-15-31-27)32-29(37)26(35)25(20-6-2-1-3-7-20)33-28(36)21-9-12-23(13-10-21)34-16-4-5-17-34/h1-3,6-15,18,25-26,35H,4-5,16-17H2,(H2,30,31)(H,32,37)(H,33,36)
InChIKeyQCDCMOZUSRAUHP-UHFFFAOYSA-N
XLogP3.89
TPSA120.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide
CID 24797842
N-[(1S,2R)-3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylcyclohexa-1,5-diene-1-carboxamide
CID 70308628
N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-pyridin-3-ylbenzamide
CID 66658182
N-[2-(methylamino)-2-oxo-1-phenylethyl]-4-pyrrolidin-1-ylbenzamide
CID 91782479
N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide;2,2,2-trifluoroacetic acid
CID 24798294
1-amino-N-(4-amino-3-cyclohexyl-4-oxo-1-phenylbutyl)isoquinoline-7-carboxamide
CID 57108186
3-amino-N-(4-pyrrolidin-1-ylphenyl)pyrazine-2-carboxamide
CID 42393792
N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]quinoline-2-carboxamide
CID 66658376
N-phenyl-4-piperidin-1-ylbenzamide
CID 53282261
2-amino-N-(4-piperidin-1-ylphenyl)pyridine-4-carboxamide
CID 110862205
N-[4-[(4-piperidin-1-ylphenyl)carbamoyl]phenyl]pyridine-2-carboxamide
CID 46489538
N-(1-phenylethyl)-6-(4-pyrrolidin-1-ylanilino)pyridine-3-carboxamide
CID 109156245

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-pyrrolidin-1-ylbenzamide (CID 24797674) is N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-pyrrolidin-1-ylbenzamide is Nc1nccc2ccc(NC(=O)C(O)C(NC(=O)c3ccc(N4CCCC4)cc3)c3ccccc3)cc12.
What is the InChIKey of N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is QCDCMOZUSRAUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3/c30-27-24-18-22(11-8-19(24)14-15-31-27)32-29(37)26(35)25(20-6-2-1-3-7-20)33-28(36)21-9-12-23(13-10-21)34-16-4-5-17-34/h1-3,6-15,18,25-26,35H,4-5,16-17H2,(H2,30,31)(H,32,37)(H,33,36).
What are the key properties of N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-pyrrolidin-1-ylbenzamide?
N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 495.58 g/mol, XLogP of 3.89, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 24797674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).