1'-(3-chloroanilino)-4-methyl-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,7,8-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-9,4'-cyclohexane]-1'-carboxylic acid

C39H47ClN2O5 — CID 169274743

IUPAC1'-(3-chloroanilino)-4-methyl-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,7,8-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-9,4'-cyclohexane]-1'-carboxylic acid
SMILESCC1CCOc2cc3c(cc2O1)CC(C[C@@H](C)COc1ccnc2c1[C@H](C)CCC2)C31CCC(Nc2cccc(Cl)c2)(C(=O)O)CC1
InChIInChI=1S/C39H47ClN2O5/c1-24(23-46-33-10-16-41-32-9-4-6-25(2)36(32)33)18-28-19-27-20-35-34(45-17-11-26(3)47-35)22-31(27)38(28)12-14-39(15-13-38,37(43)44)42-30-8-5-7-29(40)21-30/h5,7-8,10,16,20-22,24-26,28,42H,4,6,9,11-15,17-19,23H2,1-3H3,(H,43,44)/t24-,25-,26?,28?,38?,39?/m1/s1
InChIKeyIKBMZJSRWIQFRK-QZVWQMKDSA-N
MW659.27 g/mol
LogP8.75
Rot. Bonds8

About 1'-(3-chloroanilino)-4-methyl-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,7,8-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-9,4'-cyclohexane]-1'-carboxylic acid

1'-(3-chloroanilino)-4-methyl-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,7,8-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-9,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 169274743) has the molecular formula C39H47ClN2O5 and a molecular weight of 659.27 g/mol. Its IUPAC name is 1'-(3-chloroanilino)-4-methyl-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,7,8-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-9,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

Compound Name1'-(3-chloroanilino)-4-methyl-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,7,8-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-9,4'-cyclohexane]-1'-carboxylic acid
PubChem CID169274743
Molecular FormulaC39H47ClN2O5
Molecular Weight659.27 g/mol
Exact Mass658.32
IUPAC Name1'-(3-chloroanilino)-4-methyl-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,7,8-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-9,4'-cyclohexane]-1'-carboxylic acid
SMILESCC1CCOc2cc3c(cc2O1)CC(C[C@@H](C)COc1ccnc2c1[C@H](C)CCC2)C31CCC(Nc2cccc(Cl)c2)(C(=O)O)CC1
InChIInChI=1S/C39H47ClN2O5/c1-24(23-46-33-10-16-41-32-9-4-6-25(2)36(32)33)18-28-19-27-20-35-34(45-17-11-26(3)47-35)22-31(27)38(28)12-14-39(15-13-38,37(43)44)42-30-8-5-7-29(40)21-30/h5,7-8,10,16,20-22,24-26,28,42H,4,6,9,11-15,17-19,23H2,1-3H3,(H,43,44)/t24-,25-,26?,28?,38?,39?/m1/s1
InChIKeyIKBMZJSRWIQFRK-QZVWQMKDSA-N
XLogP8.75
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.27
LogP ≤ 58.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1'-(3-chloroanilino)-4-methyl-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,7,8-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-9,4'-cyclohexane]-1'-carboxylic acid with MolForge

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Related Compounds

1'-(3-chloroanilino)-4-[2-(dimethylamino)ethyl]-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid
CID 177250168
(4R,8S)-1'-(3-chloroanilino)-4-(methylaminomethyl)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid
CID 170714151
(4R,8S)-4-[[acetyl(methyl)amino]methyl]-1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid
CID 170714353
(4S,8S)-1'-(3-chloroanilino)-4-[[furan-3-ylmethyl(methyl)amino]methyl]-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid
CID 170714641
1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid
CID 177250404
(4S,8S)-1'-(3-chloroanilino)-4-(imidazol-1-ylmethyl)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid
CID 170714220
1'-(3-chloroanilino)-5-methyl-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,7,8-tetrahydro-2H-cyclopenta[h][1,5]benzoxazepine-9,4'-cyclohexane]-1'-carboxylic acid
CID 177250357
1'-(3-chloroanilino)-3-[2-(dimethylamino)ethyl]-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid
CID 177250137
1'-(3-chloroanilino)-3-(diethylaminomethyl)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid
CID 177250048
1'-(3-chloroanilino)-5,6-dimethyl-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 169274816
(8S)-1'-(3-chloroanilino)-3-[[methyl-(1-methylcyclopropyl)amino]methyl]-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid
CID 170714567
(8S)-1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-3-[(4-methylpiperazin-1-yl)methyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid
CID 170714022

Frequently Asked Questions

What is the IUPAC name of 1'-(3-chloroanilino)-4-methyl-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,7,8-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-9,4'-cyclohexane]-1'-carboxylic acid?
The IUPAC name of 1'-(3-chloroanilino)-4-methyl-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,7,8-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-9,4'-cyclohexane]-1'-carboxylic acid (CID 169274743) is 1'-(3-chloroanilino)-4-methyl-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,7,8-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-9,4'-cyclohexane]-1'-carboxylic acid.
What is the SMILES notation for 1'-(3-chloroanilino)-4-methyl-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,7,8-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-9,4'-cyclohexane]-1'-carboxylic acid?
The canonical SMILES for 1'-(3-chloroanilino)-4-methyl-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,7,8-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-9,4'-cyclohexane]-1'-carboxylic acid is CC1CCOc2cc3c(cc2O1)CC(C[C@@H](C)COc1ccnc2c1[C@H](C)CCC2)C31CCC(Nc2cccc(Cl)c2)(C(=O)O)CC1.
What is the InChIKey of 1'-(3-chloroanilino)-4-methyl-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,7,8-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-9,4'-cyclohexane]-1'-carboxylic acid?
The InChIKey is IKBMZJSRWIQFRK-QZVWQMKDSA-N. The full InChI is InChI=1S/C39H47ClN2O5/c1-24(23-46-33-10-16-41-32-9-4-6-25(2)36(32)33)18-28-19-27-20-35-34(45-17-11-26(3)47-35)22-31(27)38(28)12-14-39(15-13-38,37(43)44)42-30-8-5-7-29(40)21-30/h5,7-8,10,16,20-22,24-26,28,42H,4,6,9,11-15,17-19,23H2,1-3H3,(H,43,44)/t24-,25-,26?,28?,38?,39?/m1/s1.
What are the key properties of 1'-(3-chloroanilino)-4-methyl-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,7,8-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-9,4'-cyclohexane]-1'-carboxylic acid?
1'-(3-chloroanilino)-4-methyl-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,7,8-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-9,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 659.27 g/mol, XLogP of 8.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-chloroanilino)-4-methyl-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,7,8-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-9,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 169274743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).