N-[(1S,2R)-3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylcyclohexa-1,5-diene-1-carboxamide

C29H32N4O3 — CID 70308628

IUPACN-[(1S,2R)-3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylcyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)(C)C1C=CC(C(=O)N[C@@H](c2ccccc2)[C@@H](O)C(=O)Nc2ccc3ccnc(N)c3c2)=CC1
InChIInChI=1S/C29H32N4O3/c1-29(2,3)21-12-9-20(10-13-21)27(35)33-24(19-7-5-4-6-8-19)25(34)28(36)32-22-14-11-18-15-16-31-26(30)23(18)17-22/h4-12,14-17,21,24-25,34H,13H2,1-3H3,(H2,30,31)(H,32,36)(H,33,35)/t21?,24-,25+/m0/s1
InChIKeyBYIQQFNENOBXRK-DYCCLRLQSA-N
MW484.60 g/mol
LogP4.52
Rot. Bonds6

About N-[(1S,2R)-3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylcyclohexa-1,5-diene-1-carboxamide

N-[(1S,2R)-3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylcyclohexa-1,5-diene-1-carboxamide (PubChem CID 70308628) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is N-[(1S,2R)-3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylcyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylcyclohexa-1,5-diene-1-carboxamide
PubChem CID70308628
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC NameN-[(1S,2R)-3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylcyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)(C)C1C=CC(C(=O)N[C@@H](c2ccccc2)[C@@H](O)C(=O)Nc2ccc3ccnc(N)c3c2)=CC1
InChIInChI=1S/C29H32N4O3/c1-29(2,3)21-12-9-20(10-13-21)27(35)33-24(19-7-5-4-6-8-19)25(34)28(36)32-22-14-11-18-15-16-31-26(30)23(18)17-22/h4-12,14-17,21,24-25,34H,13H2,1-3H3,(H2,30,31)(H,32,36)(H,33,35)/t21?,24-,25+/m0/s1
InChIKeyBYIQQFNENOBXRK-DYCCLRLQSA-N
XLogP4.52
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide
CID 24797842
N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-pyrrolidin-1-ylbenzamide
CID 24797674
N-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-5-ethylthiophene-2-carboxamide
CID 66658072
N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide
CID 24798295
tert-butyl N-[(1S,2R)-2-hydroxy-3-(isoquinolin-6-ylamino)-3-oxo-1-phenylpropyl]carbamate
CID 141199505
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
(5-methoxy-1H-indol-2-yl) N-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]carbamate
CID 91578202
[4-[(3-benzamido-2-hydroxy-3-phenylpropanoyl)amino]phenyl]methyl-tert-butylcarbamic acid
CID 66658222
N-[3-[(1-aminoisoquinolin-6-yl)amino]-1-(furan-2-yl)-2-hydroxy-3-oxopropyl]-4-(diethylamino)benzamide
CID 76647669
N-(1-aminoisoquinolin-6-yl)-2-methylpropanamide
CID 58181545
N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]quinoline-2-carboxamide
CID 66658376
N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-5-methyl-1H-indole-2-carboxamide
CID 24797309

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylcyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 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) is N-[(1S,2R)-3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylcyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for N-[(1S,2R)-3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylcyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for N-[(1S,2R)-3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylcyclohexa-1,5-diene-1-carboxamide is CC(C)(C)C1C=CC(C(=O)N[C@@H](c2ccccc2)[C@@H](O)C(=O)Nc2ccc3ccnc(N)c3c2)=CC1.
What is the InChIKey of N-[(1S,2R)-3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylcyclohexa-1,5-diene-1-carboxamide?
The InChIKey is BYIQQFNENOBXRK-DYCCLRLQSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-29(2,3)21-12-9-20(10-13-21)27(35)33-24(19-7-5-4-6-8-19)25(34)28(36)32-22-14-11-18-15-16-31-26(30)23(18)17-22/h4-12,14-17,21,24-25,34H,13H2,1-3H3,(H2,30,31)(H,32,36)(H,33,35)/t21?,24-,25+/m0/s1.
What are the key properties of N-[(1S,2R)-3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylcyclohexa-1,5-diene-1-carboxamide?
N-[(1S,2R)-3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylcyclohexa-1,5-diene-1-carboxamide has a molecular weight of 484.60 g/mol, XLogP of 4.52, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylcyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 70308628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).