[(4aR)-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-naphthalen-1-ylmethanone

C26H27NO3 — CID 58294457

IUPAC[(4aR)-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-naphthalen-1-ylmethanone
SMILESCOc1ccc2c(c1OC)CC[C@@H]1C2CCCN1C(=O)c1cccc2ccccc12
InChIInChI=1S/C26H27NO3/c1-29-24-15-13-19-20-11-6-16-27(23(20)14-12-21(19)25(24)30-2)26(28)22-10-5-8-17-7-3-4-9-18(17)22/h3-5,7-10,13,15,20,23H,6,11-12,14,16H2,1-2H3/t20?,23-/m1/s1
InChIKeyWBRBKXDJEFBTPS-GWQXNCQPSA-N
MW401.51 g/mol
LogP5.19
Rot. Bonds3

About [(4aR)-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-naphthalen-1-ylmethanone

[(4aR)-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-naphthalen-1-ylmethanone (PubChem CID 58294457) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is [(4aR)-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[(4aR)-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-naphthalen-1-ylmethanone
PubChem CID58294457
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name[(4aR)-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-naphthalen-1-ylmethanone
SMILESCOc1ccc2c(c1OC)CC[C@@H]1C2CCCN1C(=O)c1cccc2ccccc12
InChIInChI=1S/C26H27NO3/c1-29-24-15-13-19-20-11-6-16-27(23(20)14-12-21(19)25(24)30-2)26(28)22-10-5-8-17-7-3-4-9-18(17)22/h3-5,7-10,13,15,20,23H,6,11-12,14,16H2,1-2H3/t20?,23-/m1/s1
InChIKeyWBRBKXDJEFBTPS-GWQXNCQPSA-N
XLogP5.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aR)-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-naphthalen-1-ylmethanone with MolForge

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Related Compounds

(4aS)-4-benzyl-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline
CID 163741651
(2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95316336
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 14622137
1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 24699096
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 79027800
[(3aR,8aR)-1-methyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]-(2,3-dimethoxyphenyl)methanone
CID 110136269
[(4aR,10bS)-10-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(1-methylindol-3-yl)methanone
CID 52933842
[(2R)-2-methylpiperidin-1-yl]-naphthalen-1-ylmethanone
CID 13185578
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(naphthalene-1-carbonyl)piperidin-4-yl]methanone
CID 55429925
1-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)propan-1-one
CID 19021486
(2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone
CID 97000799
[2-(aminomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone;hydrochloride
CID 119469424

Frequently Asked Questions

What is the IUPAC name of [(4aR)-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [(4aR)-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-naphthalen-1-ylmethanone (CID 58294457) is [(4aR)-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [(4aR)-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [(4aR)-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-naphthalen-1-ylmethanone is COc1ccc2c(c1OC)CC[C@@H]1C2CCCN1C(=O)c1cccc2ccccc12.
What is the InChIKey of [(4aR)-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-naphthalen-1-ylmethanone?
The InChIKey is WBRBKXDJEFBTPS-GWQXNCQPSA-N. The full InChI is InChI=1S/C26H27NO3/c1-29-24-15-13-19-20-11-6-16-27(23(20)14-12-21(19)25(24)30-2)26(28)22-10-5-8-17-7-3-4-9-18(17)22/h3-5,7-10,13,15,20,23H,6,11-12,14,16H2,1-2H3/t20?,23-/m1/s1.
What are the key properties of [(4aR)-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-naphthalen-1-ylmethanone?
[(4aR)-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-naphthalen-1-ylmethanone has a molecular weight of 401.51 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR)-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 58294457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).