(1R,2R,4R)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxycyclopentane-1-carboxylic acid

C33H36N2O7 — CID 58535020

IUPAC(1R,2R,4R)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxycyclopentane-1-carboxylic acid
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3cccc(C)n3)nc3c(C)c(OC)ccc23)C[C@H]1C(=O)O)C(=O)OCC
InChIInChI=1S/C33H36N2O7/c1-6-20-16-33(20,32(39)41-7-2)17-27(36)23-13-21(14-24(23)31(37)38)42-29-15-26(25-10-8-9-18(3)34-25)35-30-19(4)28(40-5)12-11-22(29)30/h6,8-12,15,20-21,23-24H,1,7,13-14,16-17H2,2-5H3,(H,37,38)/t20-,21-,23-,24-,33-/m1/s1
InChIKeyRJVKRPGBTNXCKU-JIDVNYOISA-N
MW572.66 g/mol
LogP5.50
Rot. Bonds11

About (1R,2R,4R)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxycyclopentane-1-carboxylic acid

(1R,2R,4R)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxycyclopentane-1-carboxylic acid (PubChem CID 58535020) has the molecular formula C33H36N2O7 and a molecular weight of 572.66 g/mol. Its IUPAC name is (1R,2R,4R)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxycyclopentane-1-carboxylic acid
PubChem CID58535020
Molecular FormulaC33H36N2O7
Molecular Weight572.66 g/mol
Exact Mass572.25
IUPAC Name(1R,2R,4R)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxycyclopentane-1-carboxylic acid
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3cccc(C)n3)nc3c(C)c(OC)ccc23)C[C@H]1C(=O)O)C(=O)OCC
InChIInChI=1S/C33H36N2O7/c1-6-20-16-33(20,32(39)41-7-2)17-27(36)23-13-21(14-24(23)31(37)38)42-29-15-26(25-10-8-9-18(3)34-25)35-30-19(4)28(40-5)12-11-22(29)30/h6,8-12,15,20-21,23-24H,1,7,13-14,16-17H2,2-5H3,(H,37,38)/t20-,21-,23-,24-,33-/m1/s1
InChIKeyRJVKRPGBTNXCKU-JIDVNYOISA-N
XLogP5.50
TPSA124.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.66
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,2R,4R)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxycyclopentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxycyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxycyclopentane-1-carboxylic acid (CID 58535020) is (1R,2R,4R)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxycyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxycyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxycyclopentane-1-carboxylic acid is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3cccc(C)n3)nc3c(C)c(OC)ccc23)C[C@H]1C(=O)O)C(=O)OCC.
What is the InChIKey of (1R,2R,4R)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxycyclopentane-1-carboxylic acid?
The InChIKey is RJVKRPGBTNXCKU-JIDVNYOISA-N. The full InChI is InChI=1S/C33H36N2O7/c1-6-20-16-33(20,32(39)41-7-2)17-27(36)23-13-21(14-24(23)31(37)38)42-29-15-26(25-10-8-9-18(3)34-25)35-30-19(4)28(40-5)12-11-22(29)30/h6,8-12,15,20-21,23-24H,1,7,13-14,16-17H2,2-5H3,(H,37,38)/t20-,21-,23-,24-,33-/m1/s1.
What are the key properties of (1R,2R,4R)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxycyclopentane-1-carboxylic acid?
(1R,2R,4R)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxycyclopentane-1-carboxylic acid has a molecular weight of 572.66 g/mol, XLogP of 5.50, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 58535020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).