trans-(1S,3S)-3-(2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-[(1R,2S)-2-[(Z)-6-[formyl(methyl)amino]hex-1-enyl]cyclopropyl]cyclopentane-1-carboxamide

C29H39N3O5 — CID 143672584

IUPACtrans-(1S,3S)-3-(2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-[(1R,2S)-2-[(Z)-6-[formyl(methyl)amino]hex-1-enyl]cyclopropyl]cyclopentane-1-carboxamide
SMILESCCOc1cc(O[C@H]2CC[C@H](C(=O)N[C@@H]3C[C@H]3/C=C\CCCCN(C)C=O)C2)c2ccc(OC)cc2n1
InChIInChI=1S/C29H39N3O5/c1-4-36-28-18-27(24-13-12-22(35-3)17-26(24)30-28)37-23-11-10-21(15-23)29(34)31-25-16-20(25)9-7-5-6-8-14-32(2)19-33/h7,9,12-13,17-21,23,25H,4-6,8,10-11,14-16H2,1-3H3,(H,31,34)/b9-7-/t20-,21+,23+,25-/m1/s1
InChIKeyCUZFGHLRQOICIA-CBYFMQNHSA-N
MW509.65 g/mol
LogP4.51
Rot. Bonds14

About trans-(1S,3S)-3-(2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-[(1R,2S)-2-[(Z)-6-[formyl(methyl)amino]hex-1-enyl]cyclopropyl]cyclopentane-1-carboxamide

trans-(1S,3S)-3-(2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-[(1R,2S)-2-[(Z)-6-[formyl(methyl)amino]hex-1-enyl]cyclopropyl]cyclopentane-1-carboxamide (PubChem CID 143672584) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is trans-(1S,3S)-3-(2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-[(1R,2S)-2-[(Z)-6-[formyl(methyl)amino]hex-1-enyl]cyclopropyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-3-(2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-[(1R,2S)-2-[(Z)-6-[formyl(methyl)amino]hex-1-enyl]cyclopropyl]cyclopentane-1-carboxamide
PubChem CID143672584
Molecular FormulaC29H39N3O5
Molecular Weight509.65 g/mol
Exact Mass509.29
IUPAC Nametrans-(1S,3S)-3-(2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-[(1R,2S)-2-[(Z)-6-[formyl(methyl)amino]hex-1-enyl]cyclopropyl]cyclopentane-1-carboxamide
SMILESCCOc1cc(O[C@H]2CC[C@H](C(=O)N[C@@H]3C[C@H]3/C=C\CCCCN(C)C=O)C2)c2ccc(OC)cc2n1
InChIInChI=1S/C29H39N3O5/c1-4-36-28-18-27(24-13-12-22(35-3)17-26(24)30-28)37-23-11-10-21(15-23)29(34)31-25-16-20(25)9-7-5-6-8-14-32(2)19-33/h7,9,12-13,17-21,23,25H,4-6,8,10-11,14-16H2,1-3H3,(H,31,34)/b9-7-/t20-,21+,23+,25-/m1/s1
InChIKeyCUZFGHLRQOICIA-CBYFMQNHSA-N
XLogP4.51
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[7-methoxy-2-(methylperoxymethyl)quinolin-4-yl]oxycyclopentyl]ethanone
CID 22082813
trans-(1R,2S)-1-[[(1S,3S)-3-[2-(3,5-dimethylpyrazol-1-yl)-7-methoxy-8-methylquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-[(Z)-6-[hydroxymethyl(methyl)amino]hex-1-enyl]cyclopropane-1-carboxylic acid
CID 143401514
cis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
CID 59963737
3-[7-methoxy-2-(methylperoxymethyl)quinolin-4-yl]oxycyclopentane-1-carbaldehyde
CID 20711976
cis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[2-[(2Z)-2-hydrazinylideneacetyl]-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
CID 91022448
trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
CID 11411132
trans-(1S,3S)-N-[(1R)-1-(cyclopropylsulfanylcarbamoyl)-2-[(Z)-6-[hydroxymethyl(methyl)amino]hex-1-enyl]cyclopropyl]-3-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxycyclopentane-1-carboxamide
CID 143401565
(Z)-1-(2-acetylpyrrolidin-1-yl)-9-[(1R)-2-propylcyclopropyl]non-8-en-1-one;2-(4,7-dimethoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;ethyl formate
CID 143401223
ethane;(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentane-1-carboxylic acid;1-[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentyl]ethanone
CID 91353525
(4R,6R,7Z,11R,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(2-ethoxy-7-methoxyquinolin-4-yl)oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11193299
(1R,4S,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-(2-ethoxy-7-methoxyquinolin-4-yl)oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 24897709
(1R,2S,4R)-2-acetamido-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentane-1-carboxylic acid
CID 59441103

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-(2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-[(1R,2S)-2-[(Z)-6-[formyl(methyl)amino]hex-1-enyl]cyclopropyl]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-3-(2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-[(1R,2S)-2-[(Z)-6-[formyl(methyl)amino]hex-1-enyl]cyclopropyl]cyclopentane-1-carboxamide (CID 143672584) is trans-(1S,3S)-3-(2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-[(1R,2S)-2-[(Z)-6-[formyl(methyl)amino]hex-1-enyl]cyclopropyl]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-3-(2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-[(1R,2S)-2-[(Z)-6-[formyl(methyl)amino]hex-1-enyl]cyclopropyl]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-3-(2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-[(1R,2S)-2-[(Z)-6-[formyl(methyl)amino]hex-1-enyl]cyclopropyl]cyclopentane-1-carboxamide is CCOc1cc(O[C@H]2CC[C@H](C(=O)N[C@@H]3C[C@H]3/C=C\CCCCN(C)C=O)C2)c2ccc(OC)cc2n1.
What is the InChIKey of trans-(1S,3S)-3-(2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-[(1R,2S)-2-[(Z)-6-[formyl(methyl)amino]hex-1-enyl]cyclopropyl]cyclopentane-1-carboxamide?
The InChIKey is CUZFGHLRQOICIA-CBYFMQNHSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-4-36-28-18-27(24-13-12-22(35-3)17-26(24)30-28)37-23-11-10-21(15-23)29(34)31-25-16-20(25)9-7-5-6-8-14-32(2)19-33/h7,9,12-13,17-21,23,25H,4-6,8,10-11,14-16H2,1-3H3,(H,31,34)/b9-7-/t20-,21+,23+,25-/m1/s1.
What are the key properties of trans-(1S,3S)-3-(2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-[(1R,2S)-2-[(Z)-6-[formyl(methyl)amino]hex-1-enyl]cyclopropyl]cyclopentane-1-carboxamide?
trans-(1S,3S)-3-(2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-[(1R,2S)-2-[(Z)-6-[formyl(methyl)amino]hex-1-enyl]cyclopropyl]cyclopentane-1-carboxamide has a molecular weight of 509.65 g/mol, XLogP of 4.51, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-(2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-[(1R,2S)-2-[(Z)-6-[formyl(methyl)amino]hex-1-enyl]cyclopropyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 143672584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).