(2S)-3-[2-[4-(5-chloro-2-ethoxy-4-pyridinyl)-3-(diethylaminomethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

C34H41ClN2O4 — CID 130294044

IUPAC(2S)-3-[2-[4-(5-chloro-2-ethoxy-4-pyridinyl)-3-(diethylaminomethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
SMILESCCOc1cc(-c2ccc(C3CCc4ccc(C(C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN(CC)CC)c(Cl)cn1
InChIInChI=1S/C34H41ClN2O4/c1-5-37(6-2)20-26-16-24(12-14-27(26)28-18-32(40-7-3)36-19-29(28)35)30-15-13-22-8-11-25(17-31(22)41-30)33(23-9-10-23)21(4)34(38)39/h8,11-12,14,16-19,21,23,30,33H,5-7,9-10,13,15,20H2,1-4H3,(H,38,39)/t21-,30?,33?/m0/s1
InChIKeyFPYONCZLZBQSGQ-IBRVXKQFSA-N
MW577.17 g/mol
LogP7.92
Rot. Bonds12

About (2S)-3-[2-[4-(5-chloro-2-ethoxy-4-pyridinyl)-3-(diethylaminomethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

(2S)-3-[2-[4-(5-chloro-2-ethoxy-4-pyridinyl)-3-(diethylaminomethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 130294044) has the molecular formula C34H41ClN2O4 and a molecular weight of 577.17 g/mol. Its IUPAC name is (2S)-3-[2-[4-(5-chloro-2-ethoxy-4-pyridinyl)-3-(diethylaminomethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[2-[4-(5-chloro-2-ethoxy-4-pyridinyl)-3-(diethylaminomethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
PubChem CID130294044
Molecular FormulaC34H41ClN2O4
Molecular Weight577.17 g/mol
Exact Mass576.28
IUPAC Name(2S)-3-[2-[4-(5-chloro-2-ethoxy-4-pyridinyl)-3-(diethylaminomethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
SMILESCCOc1cc(-c2ccc(C3CCc4ccc(C(C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN(CC)CC)c(Cl)cn1
InChIInChI=1S/C34H41ClN2O4/c1-5-37(6-2)20-26-16-24(12-14-27(26)28-18-32(40-7-3)36-19-29(28)35)30-15-13-22-8-11-25(17-31(22)41-30)33(23-9-10-23)21(4)34(38)39/h8,11-12,14,16-19,21,23,30,33H,5-7,9-10,13,15,20H2,1-4H3,(H,38,39)/t21-,30?,33?/m0/s1
InChIKeyFPYONCZLZBQSGQ-IBRVXKQFSA-N
XLogP7.92
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.17
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[2-[4-(5-chloro-2-ethoxy-4-pyridinyl)-3-(diethylaminomethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[4-(5-chloro-2-ethoxy-4-pyridinyl)-3-(diethylaminomethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[2-[4-(5-chloro-2-ethoxy-4-pyridinyl)-3-(diethylaminomethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (CID 130294044) is (2S)-3-[2-[4-(5-chloro-2-ethoxy-4-pyridinyl)-3-(diethylaminomethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[2-[4-(5-chloro-2-ethoxy-4-pyridinyl)-3-(diethylaminomethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[2-[4-(5-chloro-2-ethoxy-4-pyridinyl)-3-(diethylaminomethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is CCOc1cc(-c2ccc(C3CCc4ccc(C(C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN(CC)CC)c(Cl)cn1.
What is the InChIKey of (2S)-3-[2-[4-(5-chloro-2-ethoxy-4-pyridinyl)-3-(diethylaminomethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The InChIKey is FPYONCZLZBQSGQ-IBRVXKQFSA-N. The full InChI is InChI=1S/C34H41ClN2O4/c1-5-37(6-2)20-26-16-24(12-14-27(26)28-18-32(40-7-3)36-19-29(28)35)30-15-13-22-8-11-25(17-31(22)41-30)33(23-9-10-23)21(4)34(38)39/h8,11-12,14,16-19,21,23,30,33H,5-7,9-10,13,15,20H2,1-4H3,(H,38,39)/t21-,30?,33?/m0/s1.
What are the key properties of (2S)-3-[2-[4-(5-chloro-2-ethoxy-4-pyridinyl)-3-(diethylaminomethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
(2S)-3-[2-[4-(5-chloro-2-ethoxy-4-pyridinyl)-3-(diethylaminomethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 577.17 g/mol, XLogP of 7.92, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-[4-(5-chloro-2-ethoxy-4-pyridinyl)-3-(diethylaminomethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 130294044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).