(6S,7S)-7-(3-aminopropylamino)-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxylic acid

C17H26N2O3 — CID 123567531

IUPAC(6S,7S)-7-(3-aminopropylamino)-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxylic acid
SMILESCO[C@H]1Cc2ccc(C(=O)O)cc2C(C)(C)C1NCCCN
InChIInChI=1S/C17H26N2O3/c1-17(2)13-9-12(16(20)21)6-5-11(13)10-14(22-3)15(17)19-8-4-7-18/h5-6,9,14-15,19H,4,7-8,10,18H2,1-3H3,(H,20,21)/t14-,15?/m0/s1
InChIKeyNPIHBGPSCVRPIF-MLCCFXAWSA-N
MW306.41 g/mol
LogP1.54
Rot. Bonds6

About (6S,7S)-7-(3-aminopropylamino)-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxylic acid

(6S,7S)-7-(3-aminopropylamino)-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxylic acid (PubChem CID 123567531) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is (6S,7S)-7-(3-aminopropylamino)-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7S)-7-(3-aminopropylamino)-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxylic acid
PubChem CID123567531
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name(6S,7S)-7-(3-aminopropylamino)-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxylic acid
SMILESCO[C@H]1Cc2ccc(C(=O)O)cc2C(C)(C)C1NCCCN
InChIInChI=1S/C17H26N2O3/c1-17(2)13-9-12(16(20)21)6-5-11(13)10-14(22-3)15(17)19-8-4-7-18/h5-6,9,14-15,19H,4,7-8,10,18H2,1-3H3,(H,20,21)/t14-,15?/m0/s1
InChIKeyNPIHBGPSCVRPIF-MLCCFXAWSA-N
XLogP1.54
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-{[(1S,2R)-2-Hydroxy-1-methyl-2-phenylethyl]amino}ethyl)-3-isobutyl-4-biphenylcarboxylic acid
CID 11224220
4-((7S)-7-{[(2R)-2-Hydroxy-2-(4-methylphenyl)ethyl]amino}-5,6,7,8-tetrahydro-2-naphthalenyl)benzoic Acid
CID 24950562
N-[2-(4-Carbomethoxy-3-methylphenyl)-1-methylethyl]-2-hydroxy-2-(3-trifluoromethylphenyl)ethanamine
CID 20501351
4-((S)-7-((R)-2-(4-cyanophenyl)-2-hydroxyethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid
CID 24950564
4-((S)-7-((R)-2-hydroxy-2-(4-(trifluoromethyl)phenyl)ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid
CID 24949722
Methyl 4-[2-[(2-hydroxy-2-naphthalen-1-ylethyl)amino]propyl]benzoate
CID 44522670
6-{[(Tert-butoxy)carbonyl]amino}-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 23359766
Brl 28410
CID 5487889
[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate
CID 139053887
4-[(7S)-7-[[(2R)-2-hydroxy-2-(2,3,4-trifluorophenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid
CID 69678006
N-[2-(4-Carboxyphenyl)-1-methylethyl]-2-hydroxy-2-phenylethanamine
CID 10108768
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-propylbenzoic acid
CID 11418248

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-(3-aminopropylamino)-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxylic acid?
The IUPAC name of (6S,7S)-7-(3-aminopropylamino)-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxylic acid (CID 123567531) is (6S,7S)-7-(3-aminopropylamino)-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxylic acid.
What is the SMILES notation for (6S,7S)-7-(3-aminopropylamino)-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxylic acid?
The canonical SMILES for (6S,7S)-7-(3-aminopropylamino)-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxylic acid is CO[C@H]1Cc2ccc(C(=O)O)cc2C(C)(C)C1NCCCN.
What is the InChIKey of (6S,7S)-7-(3-aminopropylamino)-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxylic acid?
The InChIKey is NPIHBGPSCVRPIF-MLCCFXAWSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-17(2)13-9-12(16(20)21)6-5-11(13)10-14(22-3)15(17)19-8-4-7-18/h5-6,9,14-15,19H,4,7-8,10,18H2,1-3H3,(H,20,21)/t14-,15?/m0/s1.
What are the key properties of (6S,7S)-7-(3-aminopropylamino)-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxylic acid?
(6S,7S)-7-(3-aminopropylamino)-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxylic acid has a molecular weight of 306.41 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-(3-aminopropylamino)-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 123567531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).