2-[4-[6-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid

C23H28N4O6 — CID 66935613

IUPAC2-[4-[6-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
SMILESCc1cc(NC(=O)Nc2ccc3c(c2)CCN(C(=O)OC2CCC(CC(=O)O)CC2)C3)no1
InChIInChI=1S/C23H28N4O6/c1-14-10-20(26-33-14)25-22(30)24-18-5-4-17-13-27(9-8-16(17)12-18)23(31)32-19-6-2-15(3-7-19)11-21(28)29/h4-5,10,12,15,19H,2-3,6-9,11,13H2,1H3,(H,28,29)(H2,24,25,26,30)
InChIKeyCCLJYFSBGXAKDO-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.16
Rot. Bonds5

About 2-[4-[6-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid

2-[4-[6-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid (PubChem CID 66935613) has the molecular formula C23H28N4O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-[4-[6-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
PubChem CID66935613
Molecular FormulaC23H28N4O6
Molecular Weight456.50 g/mol
Exact Mass456.20
IUPAC Name2-[4-[6-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
SMILESCc1cc(NC(=O)Nc2ccc3c(c2)CCN(C(=O)OC2CCC(CC(=O)O)CC2)C3)no1
InChIInChI=1S/C23H28N4O6/c1-14-10-20(26-33-14)25-22(30)24-18-5-4-17-13-27(9-8-16(17)12-18)23(31)32-19-6-2-15(3-7-19)11-21(28)29/h4-5,10,12,15,19H,2-3,6-9,11,13H2,1H3,(H,28,29)(H2,24,25,26,30)
InChIKeyCCLJYFSBGXAKDO-UHFFFAOYSA-N
XLogP4.16
TPSA134.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[6-[(2,4-difluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
CID 50992366
2-[4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
CID 66935844
2-[4-[6-[3-(3,5-dimethylphenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
CID 160807516
2-[(1S,3S,4R)-4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-3-methylcyclohexyl]acetic acid
CID 70793710
2-[4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid
CID 66935904
2-[4-[[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]cyclohexyl]acetic acid
CID 66935967
2-[1-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]piperidin-4-yl]acetic acid
CID 79612210
2-[4-[6-[3-(2,3-difluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
CID 160546550
6-[(3-ethoxy-2-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 90925343
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide
CID 108986359
N-(2,3-dihydro-1H-inden-5-yl)-2-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30663891
(4-carboxyoxycyclohexyl) 6-[[4-chloro-1-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162560132

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The IUPAC name of 2-[4-[6-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid (CID 66935613) is 2-[4-[6-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[6-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[6-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid is Cc1cc(NC(=O)Nc2ccc3c(c2)CCN(C(=O)OC2CCC(CC(=O)O)CC2)C3)no1.
What is the InChIKey of 2-[4-[6-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The InChIKey is CCLJYFSBGXAKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6/c1-14-10-20(26-33-14)25-22(30)24-18-5-4-17-13-27(9-8-16(17)12-18)23(31)32-19-6-2-15(3-7-19)11-21(28)29/h4-5,10,12,15,19H,2-3,6-9,11,13H2,1H3,(H,28,29)(H2,24,25,26,30).
What are the key properties of 2-[4-[6-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
2-[4-[6-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid has a molecular weight of 456.50 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid is sourced from PubChem (CID 66935613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).