(6S,7S)-6-methoxy-8,8-dimethyl-7-[(3-oxo-3-piperidin-1-ylpropyl)amino]-6,7-dihydro-5H-naphthalene-2-carboxylic acid

C22H32N2O4 — CID 123544533

IUPAC(6S,7S)-6-methoxy-8,8-dimethyl-7-[(3-oxo-3-piperidin-1-ylpropyl)amino]-6,7-dihydro-5H-naphthalene-2-carboxylic acid
SMILESCO[C@H]1Cc2ccc(C(=O)O)cc2C(C)(C)[C@@H]1NCCC(=O)N1CCCCC1
InChIInChI=1S/C22H32N2O4/c1-22(2)17-13-16(21(26)27)8-7-15(17)14-18(28-3)20(22)23-10-9-19(25)24-11-5-4-6-12-24/h7-8,13,18,20,23H,4-6,9-12,14H2,1-3H3,(H,26,27)/t18-,20+/m0/s1
InChIKeyAZOCVVSOTKWYCS-AZUAARDMSA-N
MW388.51 g/mol
LogP2.59
Rot. Bonds6

About (6S,7S)-6-methoxy-8,8-dimethyl-7-[(3-oxo-3-piperidin-1-ylpropyl)amino]-6,7-dihydro-5H-naphthalene-2-carboxylic acid

(6S,7S)-6-methoxy-8,8-dimethyl-7-[(3-oxo-3-piperidin-1-ylpropyl)amino]-6,7-dihydro-5H-naphthalene-2-carboxylic acid (PubChem CID 123544533) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is (6S,7S)-6-methoxy-8,8-dimethyl-7-[(3-oxo-3-piperidin-1-ylpropyl)amino]-6,7-dihydro-5H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7S)-6-methoxy-8,8-dimethyl-7-[(3-oxo-3-piperidin-1-ylpropyl)amino]-6,7-dihydro-5H-naphthalene-2-carboxylic acid
PubChem CID123544533
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name(6S,7S)-6-methoxy-8,8-dimethyl-7-[(3-oxo-3-piperidin-1-ylpropyl)amino]-6,7-dihydro-5H-naphthalene-2-carboxylic acid
SMILESCO[C@H]1Cc2ccc(C(=O)O)cc2C(C)(C)[C@@H]1NCCC(=O)N1CCCCC1
InChIInChI=1S/C22H32N2O4/c1-22(2)17-13-16(21(26)27)8-7-15(17)14-18(28-3)20(22)23-10-9-19(25)24-11-5-4-6-12-24/h7-8,13,18,20,23H,4-6,9-12,14H2,1-3H3,(H,26,27)/t18-,20+/m0/s1
InChIKeyAZOCVVSOTKWYCS-AZUAARDMSA-N
XLogP2.59
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S,7S)-6-methoxy-8,8-dimethyl-7-[(3-oxo-3-piperidin-1-ylpropyl)amino]-6,7-dihydro-5H-naphthalene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 81301122
4-methyl-3-(2-oxo-2-piperidin-1-ylethoxy)benzoic acid
CID 45320509
methyl 4-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoate
CID 28654560
3-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid
CID 103263214
methyl 3-[(3-oxo-3-piperidin-1-ylpropyl)amino]benzoate
CID 109013882
N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 17154515
2-[2-(azetidin-1-yl)-2-oxoethyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 113363743
1-(3,4-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94282653
3-[(5-acetyl-2-pyridinyl)amino]-1-(azepan-1-yl)propan-1-one
CID 136519955
4-methylsulfanyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 18157100
1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(3,5-dimethoxyphenyl)methyl]urea
CID 51129446
4-fluoro-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 47250876

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-6-methoxy-8,8-dimethyl-7-[(3-oxo-3-piperidin-1-ylpropyl)amino]-6,7-dihydro-5H-naphthalene-2-carboxylic acid?
The IUPAC name of (6S,7S)-6-methoxy-8,8-dimethyl-7-[(3-oxo-3-piperidin-1-ylpropyl)amino]-6,7-dihydro-5H-naphthalene-2-carboxylic acid (CID 123544533) is (6S,7S)-6-methoxy-8,8-dimethyl-7-[(3-oxo-3-piperidin-1-ylpropyl)amino]-6,7-dihydro-5H-naphthalene-2-carboxylic acid.
What is the SMILES notation for (6S,7S)-6-methoxy-8,8-dimethyl-7-[(3-oxo-3-piperidin-1-ylpropyl)amino]-6,7-dihydro-5H-naphthalene-2-carboxylic acid?
The canonical SMILES for (6S,7S)-6-methoxy-8,8-dimethyl-7-[(3-oxo-3-piperidin-1-ylpropyl)amino]-6,7-dihydro-5H-naphthalene-2-carboxylic acid is CO[C@H]1Cc2ccc(C(=O)O)cc2C(C)(C)[C@@H]1NCCC(=O)N1CCCCC1.
What is the InChIKey of (6S,7S)-6-methoxy-8,8-dimethyl-7-[(3-oxo-3-piperidin-1-ylpropyl)amino]-6,7-dihydro-5H-naphthalene-2-carboxylic acid?
The InChIKey is AZOCVVSOTKWYCS-AZUAARDMSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-22(2)17-13-16(21(26)27)8-7-15(17)14-18(28-3)20(22)23-10-9-19(25)24-11-5-4-6-12-24/h7-8,13,18,20,23H,4-6,9-12,14H2,1-3H3,(H,26,27)/t18-,20+/m0/s1.
What are the key properties of (6S,7S)-6-methoxy-8,8-dimethyl-7-[(3-oxo-3-piperidin-1-ylpropyl)amino]-6,7-dihydro-5H-naphthalene-2-carboxylic acid?
(6S,7S)-6-methoxy-8,8-dimethyl-7-[(3-oxo-3-piperidin-1-ylpropyl)amino]-6,7-dihydro-5H-naphthalene-2-carboxylic acid has a molecular weight of 388.51 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-6-methoxy-8,8-dimethyl-7-[(3-oxo-3-piperidin-1-ylpropyl)amino]-6,7-dihydro-5H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 123544533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).