1-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl]cyclohexane-1-carboxylic acid

C31H37N3O5 — CID 91232715

IUPAC1-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(CC2(C(=O)O)CCCCC2)cc1
InChIInChI=1S/C31H37N3O5/c1-30(2,3)39-29(38)33-20-26(27(35)34-25-12-11-24-19-32-16-13-23(24)17-25)22-9-7-21(8-10-22)18-31(28(36)37)14-5-4-6-15-31/h7-13,16-17,19,26H,4-6,14-15,18,20H2,1-3H3,(H,33,38)(H,34,35)(H,36,37)
InChIKeyURVFMYFTJVBSMV-UHFFFAOYSA-N
MW531.65 g/mol
LogP6.06
Rot. Bonds8

About 1-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl]cyclohexane-1-carboxylic acid

1-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 91232715) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is 1-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl]cyclohexane-1-carboxylic acid
PubChem CID91232715
Molecular FormulaC31H37N3O5
Molecular Weight531.65 g/mol
Exact Mass531.27
IUPAC Name1-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(CC2(C(=O)O)CCCCC2)cc1
InChIInChI=1S/C31H37N3O5/c1-30(2,3)39-29(38)33-20-26(27(35)34-25-12-11-24-19-32-16-13-23(24)17-25)22-9-7-21(8-10-22)18-31(28(36)37)14-5-4-6-15-31/h7-13,16-17,19,26H,4-6,14-15,18,20H2,1-3H3,(H,33,38)(H,34,35)(H,36,37)
InChIKeyURVFMYFTJVBSMV-UHFFFAOYSA-N
XLogP6.06
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl]cyclohexane-1-carboxylic acid (CID 91232715) is 1-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl]cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(CC2(C(=O)O)CCCCC2)cc1.
What is the InChIKey of 1-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is URVFMYFTJVBSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5/c1-30(2,3)39-29(38)33-20-26(27(35)34-25-12-11-24-19-32-16-13-23(24)17-25)22-9-7-21(8-10-22)18-31(28(36)37)14-5-4-6-15-31/h7-13,16-17,19,26H,4-6,14-15,18,20H2,1-3H3,(H,33,38)(H,34,35)(H,36,37).
What are the key properties of 1-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl]cyclohexane-1-carboxylic acid?
1-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 531.65 g/mol, XLogP of 6.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 91232715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).