[(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

C29H39N3O3 — CID 126489976

IUPAC[(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
SMILESCc1ccc(O)cc1C12CCN(CC3CC3)[C@H](C)C1CC1=C(C2)NC(O)C(C(=O)N2CCCC2)=C1
InChIInChI=1S/C29H39N3O3/c1-18-5-8-22(33)15-24(18)29-9-12-32(17-20-6-7-20)19(2)25(29)14-21-13-23(27(34)30-26(21)16-29)28(35)31-10-3-4-11-31/h5,8,13,15,19-20,25,27,30,33-34H,3-4,6-7,9-12,14,16-17H2,1-2H3/t19-,25?,27?,29?/m1/s1
InChIKeyZWYDHPQRODYIAA-YBKFYWRHSA-N
MW477.65 g/mol
LogP3.58
Rot. Bonds4

About [(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

[(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 (PubChem CID 126489976) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID126489976
Molecular FormulaC29H39N3O3
Molecular Weight477.65 g/mol
Exact Mass477.30
IUPAC Name[(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
SMILESCc1ccc(O)cc1C12CCN(CC3CC3)[C@H](C)C1CC1=C(C2)NC(O)C(C(=O)N2CCCC2)=C1
InChIInChI=1S/C29H39N3O3/c1-18-5-8-22(33)15-24(18)29-9-12-32(17-20-6-7-20)19(2)25(29)14-21-13-23(27(34)30-26(21)16-29)28(35)31-10-3-4-11-31/h5,8,13,15,19-20,25,27,30,33-34H,3-4,6-7,9-12,14,16-17H2,1-2H3/t19-,25?,27?,29?/m1/s1
InChIKeyZWYDHPQRODYIAA-YBKFYWRHSA-N
XLogP3.58
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

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
(5aR,6R)-7-(cyclopropylmethyl)-3-(1,3-dihydroisoindole-2-carbonyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinolin-2-one
CID 163596932
(5aR,6R,9aS)-7-(cyclopropylmethyl)-3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-9a-(5-hydroxy-2-methylphenyl)-6-methyl-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinolin-2-one
CID 126489977
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
N-benzyl-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-carboxamide;ethane
CID 144643632
N-(1-amino-4-methyl-1-oxopentan-2-yl)-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-carboxamide;ethane
CID 144643688
3-[(1R,4aR,8aR)-2-(cyclopropylmethyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]-4-methylbenzamide
CID 146226382
(E)-3-[2-(cyclopropylmethyl)-6-formamido-4a-(5-hydroxy-2-methylphenyl)-1-methyl-1,3,4,5,8,8a-hexahydroisoquinolin-7-yl]-N-heptan-4-yl-N,2-dimethylprop-2-enamide
CID 144643570
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
(1R,9R,10R)-17-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 23307210
[(1S,9R,10S,12R)-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-12-yl]-piperidin-1-ylmethanone
CID 122699238
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(O)cc1C12CCN(CC3CC3)[C@H](C)C1CC1=C(C2)NC(O)C(C(=O)N2CCCC2)=C1.
What is the InChIKey of [(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?
The InChIKey is ZWYDHPQRODYIAA-YBKFYWRHSA-N. The full InChI is InChI=1S/C29H39N3O3/c1-18-5-8-22(33)15-24(18)29-9-12-32(17-20-6-7-20)19(2)25(29)14-21-13-23(27(34)30-26(21)16-29)28(35)31-10-3-4-11-31/h5,8,13,15,19-20,25,27,30,33-34H,3-4,6-7,9-12,14,16-17H2,1-2H3/t19-,25?,27?,29?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 477.65 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 126489976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).