2-[(4aR)-7-(cyclopropylmethyl)-4a-(2-ethyl-5-hydroxyphenyl)-8-methyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]acetic acid

C23H34N2O3 — CID 126581632

IUPAC2-[(4aR)-7-(cyclopropylmethyl)-4a-(2-ethyl-5-hydroxyphenyl)-8-methyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]acetic acid
SMILESCCc1ccc(O)cc1[C@@]12CCN(CC(=O)O)CC1C(C)N(CC1CC1)CC2
InChIInChI=1S/C23H34N2O3/c1-3-18-6-7-19(26)12-20(18)23-8-10-24(15-22(27)28)14-21(23)16(2)25(11-9-23)13-17-4-5-17/h6-7,12,16-17,21,26H,3-5,8-11,13-15H2,1-2H3,(H,27,28)/t16?,21?,23-/m0/s1
InChIKeyPNMQUOIQPHPIBA-WWRGRJRASA-N
MW386.54 g/mol
LogP3.10
Rot. Bonds6

About 2-[(4aR)-7-(cyclopropylmethyl)-4a-(2-ethyl-5-hydroxyphenyl)-8-methyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]acetic acid

2-[(4aR)-7-(cyclopropylmethyl)-4a-(2-ethyl-5-hydroxyphenyl)-8-methyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]acetic acid (PubChem CID 126581632) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is 2-[(4aR)-7-(cyclopropylmethyl)-4a-(2-ethyl-5-hydroxyphenyl)-8-methyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(4aR)-7-(cyclopropylmethyl)-4a-(2-ethyl-5-hydroxyphenyl)-8-methyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]acetic acid
PubChem CID126581632
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Name2-[(4aR)-7-(cyclopropylmethyl)-4a-(2-ethyl-5-hydroxyphenyl)-8-methyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]acetic acid
SMILESCCc1ccc(O)cc1[C@@]12CCN(CC(=O)O)CC1C(C)N(CC1CC1)CC2
InChIInChI=1S/C23H34N2O3/c1-3-18-6-7-19(26)12-20(18)23-8-10-24(15-22(27)28)14-21(23)16(2)25(11-9-23)13-17-4-5-17/h6-7,12,16-17,21,26H,3-5,8-11,13-15H2,1-2H3,(H,27,28)/t16?,21?,23-/m0/s1
InChIKeyPNMQUOIQPHPIBA-WWRGRJRASA-N
XLogP3.10
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(4aR)-7-(cyclopropylmethyl)-4a-(2-ethyl-5-hydroxyphenyl)-8-methyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]acetic acid with MolForge

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Related Compounds

2-[(9R,10S)-17-(cyclopropylmethyl)-4-hydroxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetamide
CID 126581598
7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-4a,5,5a,6,8,9,10,10a-octahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid
CID 123526515
7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid
CID 123217052
methyl 2-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetate
CID 90224457
3-[(1R,4aR,8aR)-2-(cyclopropylmethyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]-4-methylbenzamide
CID 146226382
(1S,9R,10S)-17-(cyclopropylmethyl)-4-hydroxy-12-(2-oxopropyl)-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 90222887
5-[(8S)-3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3,10-diazatetracyclo[6.5.1.01,6.07,11]tetradecane-10-carbonyl]-1H-pyridin-2-one
CID 146232372
N-[3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3-azatricyclo[5.3.2.01,6]dodecan-8-yl]-N-methyl-6-oxo-1H-pyrazine-3-carboxamide
CID 166814278
12-(2-amino-1-hydroxypropyl)-17-(cyclopropylmethyl)-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 123213563
N-[3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3-azatricyclo[5.3.2.01,6]dodecan-8-yl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide
CID 139332621
[(6R)-7-(cyclopropylmethyl)-2-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-1,2,5,5a,6,8,9,10-octahydropyrido[3,4-g]quinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 126489976
(1S,9R,10R)-17-(cyclobutylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
CID 15977465

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR)-7-(cyclopropylmethyl)-4a-(2-ethyl-5-hydroxyphenyl)-8-methyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]acetic acid?
The IUPAC name of 2-[(4aR)-7-(cyclopropylmethyl)-4a-(2-ethyl-5-hydroxyphenyl)-8-methyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]acetic acid (CID 126581632) is 2-[(4aR)-7-(cyclopropylmethyl)-4a-(2-ethyl-5-hydroxyphenyl)-8-methyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]acetic acid.
What is the SMILES notation for 2-[(4aR)-7-(cyclopropylmethyl)-4a-(2-ethyl-5-hydroxyphenyl)-8-methyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]acetic acid?
The canonical SMILES for 2-[(4aR)-7-(cyclopropylmethyl)-4a-(2-ethyl-5-hydroxyphenyl)-8-methyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]acetic acid is CCc1ccc(O)cc1[C@@]12CCN(CC(=O)O)CC1C(C)N(CC1CC1)CC2.
What is the InChIKey of 2-[(4aR)-7-(cyclopropylmethyl)-4a-(2-ethyl-5-hydroxyphenyl)-8-methyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]acetic acid?
The InChIKey is PNMQUOIQPHPIBA-WWRGRJRASA-N. The full InChI is InChI=1S/C23H34N2O3/c1-3-18-6-7-19(26)12-20(18)23-8-10-24(15-22(27)28)14-21(23)16(2)25(11-9-23)13-17-4-5-17/h6-7,12,16-17,21,26H,3-5,8-11,13-15H2,1-2H3,(H,27,28)/t16?,21?,23-/m0/s1.
What are the key properties of 2-[(4aR)-7-(cyclopropylmethyl)-4a-(2-ethyl-5-hydroxyphenyl)-8-methyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]acetic acid?
2-[(4aR)-7-(cyclopropylmethyl)-4a-(2-ethyl-5-hydroxyphenyl)-8-methyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]acetic acid has a molecular weight of 386.54 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR)-7-(cyclopropylmethyl)-4a-(2-ethyl-5-hydroxyphenyl)-8-methyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]acetic acid is sourced from PubChem (CID 126581632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).