ethyl (3S)-3-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate

C29H31FN2O4 — CID 135275782

IUPACethyl (3S)-3-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate
SMILESCCOC(=O)C[C@@H](c1ccc2c(c1)CN(C(=O)c1cc(C)ccc1F)CC2)c1cnc(OC)cc1C
InChIInChI=1S/C29H31FN2O4/c1-5-36-28(33)15-23(25-16-31-27(35-4)13-19(25)3)21-8-7-20-10-11-32(17-22(20)14-21)29(34)24-12-18(2)6-9-26(24)30/h6-9,12-14,16,23H,5,10-11,15,17H2,1-4H3/t23-/m0/s1
InChIKeyKHSYOWXIGHZSOQ-QHCPKHFHSA-N
MW490.58 g/mol
LogP5.13
Rot. Bonds7

About ethyl (3S)-3-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate

ethyl (3S)-3-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate (PubChem CID 135275782) has the molecular formula C29H31FN2O4 and a molecular weight of 490.58 g/mol. Its IUPAC name is ethyl (3S)-3-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate
PubChem CID135275782
Molecular FormulaC29H31FN2O4
Molecular Weight490.58 g/mol
Exact Mass490.23
IUPAC Nameethyl (3S)-3-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate
SMILESCCOC(=O)C[C@@H](c1ccc2c(c1)CN(C(=O)c1cc(C)ccc1F)CC2)c1cnc(OC)cc1C
InChIInChI=1S/C29H31FN2O4/c1-5-36-28(33)15-23(25-16-31-27(35-4)13-19(25)3)21-8-7-20-10-11-32(17-22(20)14-21)29(34)24-12-18(2)6-9-26(24)30/h6-9,12-14,16,23H,5,10-11,15,17H2,1-4H3/t23-/m0/s1
InChIKeyKHSYOWXIGHZSOQ-QHCPKHFHSA-N
XLogP5.13
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate?
The IUPAC name of ethyl (3S)-3-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate (CID 135275782) is ethyl (3S)-3-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate?
The canonical SMILES for ethyl (3S)-3-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate is CCOC(=O)C[C@@H](c1ccc2c(c1)CN(C(=O)c1cc(C)ccc1F)CC2)c1cnc(OC)cc1C.
What is the InChIKey of ethyl (3S)-3-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate?
The InChIKey is KHSYOWXIGHZSOQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H31FN2O4/c1-5-36-28(33)15-23(25-16-31-27(35-4)13-19(25)3)21-8-7-20-10-11-32(17-22(20)14-21)29(34)24-12-18(2)6-9-26(24)30/h6-9,12-14,16,23H,5,10-11,15,17H2,1-4H3/t23-/m0/s1.
What are the key properties of ethyl (3S)-3-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate?
ethyl (3S)-3-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate has a molecular weight of 490.58 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate is sourced from PubChem (CID 135275782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).