methyl (3S)-2-[(2S)-2-[5-(4-chlorophenyl)pentanoylamino]-2-cyclohexylacetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

C30H37ClN2O5 — CID 12070842

IUPACmethyl (3S)-2-[(2S)-2-[5-(4-chlorophenyl)pentanoylamino]-2-cyclohexylacetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)[C@@H](NC(=O)CCCCc1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C30H37ClN2O5/c1-38-30(37)26-18-22-13-16-25(34)17-23(22)19-33(26)29(36)28(21-8-3-2-4-9-21)32-27(35)10-6-5-7-20-11-14-24(31)15-12-20/h11-17,21,26,28,34H,2-10,18-19H2,1H3,(H,32,35)/t26-,28-/m0/s1
InChIKeyIIURZOOJPAEBMN-XCZPVHLTSA-N
MW541.09 g/mol
LogP4.95
Rot. Bonds9

About methyl (3S)-2-[(2S)-2-[5-(4-chlorophenyl)pentanoylamino]-2-cyclohexylacetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (3S)-2-[(2S)-2-[5-(4-chlorophenyl)pentanoylamino]-2-cyclohexylacetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 12070842) has the molecular formula C30H37ClN2O5 and a molecular weight of 541.09 g/mol. Its IUPAC name is methyl (3S)-2-[(2S)-2-[5-(4-chlorophenyl)pentanoylamino]-2-cyclohexylacetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-[(2S)-2-[5-(4-chlorophenyl)pentanoylamino]-2-cyclohexylacetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID12070842
Molecular FormulaC30H37ClN2O5
Molecular Weight541.09 g/mol
Exact Mass540.24
IUPAC Namemethyl (3S)-2-[(2S)-2-[5-(4-chlorophenyl)pentanoylamino]-2-cyclohexylacetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)[C@@H](NC(=O)CCCCc1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C30H37ClN2O5/c1-38-30(37)26-18-22-13-16-25(34)17-23(22)19-33(26)29(36)28(21-8-3-2-4-9-21)32-27(35)10-6-5-7-20-11-14-24(31)15-12-20/h11-17,21,26,28,34H,2-10,18-19H2,1H3,(H,32,35)/t26-,28-/m0/s1
InChIKeyIIURZOOJPAEBMN-XCZPVHLTSA-N
XLogP4.95
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.09
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (3S)-2-[(2S)-2-[5-(4-chlorophenyl)pentanoylamino]-2-cyclohexylacetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

CID 134877755
CID 134877755
CID 134877756
CID 134877756
methyl (3S)-2-[(2S)-2-cyclohexyl-2-(7-hydroxyheptanoylamino)acetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 11612584
2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15487827
2-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-7-phenylmethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 155584690
tert-butyl N-[(1R)-2-[3-(4-chlorophenyl)propylamino]-1-cyclohexyl-2-oxoethyl]carbamate
CID 176577409
methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 154984761
methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate
CID 11123995
tert-butyl formate;methyl 1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]pyrrolidine-2-carboxylate;pentoxymethylbenzene
CID 142091022
dimethyl (3S)-7-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 130405907
2-O-tert-butyl 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 18394395
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-[(2S)-2-[5-(4-chlorophenyl)pentanoylamino]-2-cyclohexylacetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3S)-2-[(2S)-2-[5-(4-chlorophenyl)pentanoylamino]-2-cyclohexylacetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 12070842) is methyl (3S)-2-[(2S)-2-[5-(4-chlorophenyl)pentanoylamino]-2-cyclohexylacetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-[(2S)-2-[5-(4-chlorophenyl)pentanoylamino]-2-cyclohexylacetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3S)-2-[(2S)-2-[5-(4-chlorophenyl)pentanoylamino]-2-cyclohexylacetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)[C@@H](NC(=O)CCCCc1ccc(Cl)cc1)C1CCCCC1.
What is the InChIKey of methyl (3S)-2-[(2S)-2-[5-(4-chlorophenyl)pentanoylamino]-2-cyclohexylacetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is IIURZOOJPAEBMN-XCZPVHLTSA-N. The full InChI is InChI=1S/C30H37ClN2O5/c1-38-30(37)26-18-22-13-16-25(34)17-23(22)19-33(26)29(36)28(21-8-3-2-4-9-21)32-27(35)10-6-5-7-20-11-14-24(31)15-12-20/h11-17,21,26,28,34H,2-10,18-19H2,1H3,(H,32,35)/t26-,28-/m0/s1.
What are the key properties of methyl (3S)-2-[(2S)-2-[5-(4-chlorophenyl)pentanoylamino]-2-cyclohexylacetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3S)-2-[(2S)-2-[5-(4-chlorophenyl)pentanoylamino]-2-cyclohexylacetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 541.09 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-[(2S)-2-[5-(4-chlorophenyl)pentanoylamino]-2-cyclohexylacetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 12070842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).