2-[4-(1-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid

C25H31N3O5 — CID 143499523

IUPAC2-[4-(1-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid
SMILESCC(CO)C1=CCC(C(Nc2ccc3c(NC(=O)OC(C)(C)C)nccc3c2)C(=O)O)C=C1
InChIInChI=1S/C25H31N3O5/c1-15(14-29)16-5-7-17(8-6-16)21(23(30)31)27-19-9-10-20-18(13-19)11-12-26-22(20)28-24(32)33-25(2,3)4/h5-7,9-13,15,17,21,27,29H,8,14H2,1-4H3,(H,30,31)(H,26,28,32)
InChIKeyDPASCTJEQADZIY-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.58
Rot. Bonds7

About 2-[4-(1-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid

2-[4-(1-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid (PubChem CID 143499523) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[4-(1-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[4-(1-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid
PubChem CID143499523
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name2-[4-(1-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid
SMILESCC(CO)C1=CCC(C(Nc2ccc3c(NC(=O)OC(C)(C)C)nccc3c2)C(=O)O)C=C1
InChIInChI=1S/C25H31N3O5/c1-15(14-29)16-5-7-17(8-6-16)21(23(30)31)27-19-9-10-20-18(13-19)11-12-26-22(20)28-24(32)33-25(2,3)4/h5-7,9-13,15,17,21,27,29H,8,14H2,1-4H3,(H,30,31)(H,26,28,32)
InChIKeyDPASCTJEQADZIY-UHFFFAOYSA-N
XLogP4.58
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[4-(1-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid with MolForge

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Related Compounds

2-(3-bromophenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid
CID 143384060
tert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate
CID 142471422
N-[6-(4-hydroxybutan-2-yloxy)isoquinolin-1-yl]-3,3-dimethylbutanamide
CID 142430551
tert-butyl N-(6-aminoisoquinolin-1-yl)carbamate;tert-butyl N-(6-nitroisoquinolin-1-yl)carbamate;6-nitroisoquinolin-1-amine
CID 159542032
methyl N-[6-[[2-[(1-methylpiperidin-4-yl)methoxy]-4-pyridinyl]methylamino]isoquinolin-1-yl]carbamate
CID 163390471
tert-butyl N-(4-chloro-3-methoxy-2-pyridinyl)carbamate
CID 138106122
1-[(2-methoxy-2-oxoethyl)amino]isoquinoline-6-carboxylic acid
CID 82571400
1-(tert-butylamino)isoquinoline-6-carboxylic acid
CID 82571389
tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate
CID 54197317
methyl N-[6-[[2-[[(7S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]methoxy]-4-pyridinyl]methylamino]isoquinolin-1-yl]carbamate
CID 169100191
tert-butyl N-[4-(hydroxymethyl)pyrimidin-2-yl]carbamate
CID 83854419
tert-butyl N-(3,4-dichloro-2-pyridinyl)carbamate
CID 46318089

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid?
The IUPAC name of 2-[4-(1-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid (CID 143499523) is 2-[4-(1-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid.
What is the SMILES notation for 2-[4-(1-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid?
The canonical SMILES for 2-[4-(1-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid is CC(CO)C1=CCC(C(Nc2ccc3c(NC(=O)OC(C)(C)C)nccc3c2)C(=O)O)C=C1.
What is the InChIKey of 2-[4-(1-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid?
The InChIKey is DPASCTJEQADZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-15(14-29)16-5-7-17(8-6-16)21(23(30)31)27-19-9-10-20-18(13-19)11-12-26-22(20)28-24(32)33-25(2,3)4/h5-7,9-13,15,17,21,27,29H,8,14H2,1-4H3,(H,30,31)(H,26,28,32).
What are the key properties of 2-[4-(1-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid?
2-[4-(1-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid has a molecular weight of 453.54 g/mol, XLogP of 4.58, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid is sourced from PubChem (CID 143499523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).