methyl (1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate

C19H25NO3 — CID 18634506

IUPACmethyl (1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCC2=C(CCCC2)[C@@H]1Cc1ccc(OC)cc1
InChIInChI=1S/C19H25NO3/c1-22-16-9-7-14(8-10-16)13-18-17-6-4-3-5-15(17)11-12-20(18)19(21)23-2/h7-10,18H,3-6,11-13H2,1-2H3/t18-/m0/s1
InChIKeyLWIDXSKLUIHUFZ-SFHVURJKSA-N
MW315.41 g/mol
LogP3.95
Rot. Bonds3

About methyl (1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate

methyl (1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate (PubChem CID 18634506) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is methyl (1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
PubChem CID18634506
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Namemethyl (1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCC2=C(CCCC2)[C@@H]1Cc1ccc(OC)cc1
InChIInChI=1S/C19H25NO3/c1-22-16-9-7-14(8-10-16)13-18-17-6-4-3-5-15(17)11-12-20(18)19(21)23-2/h7-10,18H,3-6,11-13H2,1-2H3/t18-/m0/s1
InChIKeyLWIDXSKLUIHUFZ-SFHVURJKSA-N
XLogP3.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl (1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate (CID 18634506) is methyl (1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl (1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl (1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCC2=C(CCCC2)[C@@H]1Cc1ccc(OC)cc1.
What is the InChIKey of methyl (1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate?
The InChIKey is LWIDXSKLUIHUFZ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H25NO3/c1-22-16-9-7-14(8-10-16)13-18-17-6-4-3-5-15(17)11-12-20(18)19(21)23-2/h7-10,18H,3-6,11-13H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl (1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate?
methyl (1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate has a molecular weight of 315.41 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 18634506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).