[2-methoxy-9-(4-methoxyphenyl)-5,6-dihydroindolo[2,1-a]isoquinolin-12-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone

C38H38N2O4 — CID 139932228

IUPAC[2-methoxy-9-(4-methoxyphenyl)-5,6-dihydroindolo[2,1-a]isoquinolin-12-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
SMILESCOc1ccc(-c2ccc3c(C(=O)c4ccc(OCCN5CCCCC5)cc4)c4n(c3c2)CCc2ccc(OC)cc2-4)cc1
InChIInChI=1S/C38H38N2O4/c1-42-30-12-6-26(7-13-30)29-11-17-33-35(24-29)40-21-18-27-8-16-32(43-2)25-34(27)37(40)36(33)38(41)28-9-14-31(15-10-28)44-23-22-39-19-4-3-5-20-39/h6-17,24-25H,3-5,18-23H2,1-2H3
InChIKeyIHQVAOHDQALWSS-UHFFFAOYSA-N
MW586.73 g/mol
LogP7.64
Rot. Bonds9

About [2-methoxy-9-(4-methoxyphenyl)-5,6-dihydroindolo[2,1-a]isoquinolin-12-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone

[2-methoxy-9-(4-methoxyphenyl)-5,6-dihydroindolo[2,1-a]isoquinolin-12-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone (PubChem CID 139932228) has the molecular formula C38H38N2O4 and a molecular weight of 586.73 g/mol. Its IUPAC name is [2-methoxy-9-(4-methoxyphenyl)-5,6-dihydroindolo[2,1-a]isoquinolin-12-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone.

Molecular Properties

Compound Name[2-methoxy-9-(4-methoxyphenyl)-5,6-dihydroindolo[2,1-a]isoquinolin-12-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
PubChem CID139932228
Molecular FormulaC38H38N2O4
Molecular Weight586.73 g/mol
Exact Mass586.28
IUPAC Name[2-methoxy-9-(4-methoxyphenyl)-5,6-dihydroindolo[2,1-a]isoquinolin-12-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
SMILESCOc1ccc(-c2ccc3c(C(=O)c4ccc(OCCN5CCCCC5)cc4)c4n(c3c2)CCc2ccc(OC)cc2-4)cc1
InChIInChI=1S/C38H38N2O4/c1-42-30-12-6-26(7-13-30)29-11-17-33-35(24-29)40-21-18-27-8-16-32(43-2)25-34(27)37(40)36(33)38(41)28-9-14-31(15-10-28)44-23-22-39-19-4-3-5-20-39/h6-17,24-25H,3-5,18-23H2,1-2H3
InChIKeyIHQVAOHDQALWSS-UHFFFAOYSA-N
XLogP7.64
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.73
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-methoxy-9-(4-methoxyphenyl)-5,6-dihydroindolo[2,1-a]isoquinolin-12-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone with MolForge

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Related Compounds

[8-hydroxy-3-(4-hydroxyphenyl)-6H-isoindolo[2,1-a]indol-11-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 139932268
(2,8-dihydroxy-6H-isoindolo[2,1-a]indol-11-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 139932229
[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 100980643
(6-methoxy-2-phenyl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10648095
[2-(2-ethyl-4-methoxyphenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 19600498
[2-(4-chloro-2-methoxyphenyl)-6-methoxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 19362215
2-methoxy-3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]benzoic acid
CID 58877996
[6-ethenyl-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 19362883
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087
[2-(dimethylamino)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;hydrochloride
CID 67810103
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
[4-(2-piperidin-1-ylethoxy)phenyl]-[3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]naphthalen-2-yl]methanone
CID 10840369

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-9-(4-methoxyphenyl)-5,6-dihydroindolo[2,1-a]isoquinolin-12-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The IUPAC name of [2-methoxy-9-(4-methoxyphenyl)-5,6-dihydroindolo[2,1-a]isoquinolin-12-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone (CID 139932228) is [2-methoxy-9-(4-methoxyphenyl)-5,6-dihydroindolo[2,1-a]isoquinolin-12-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone.
What is the SMILES notation for [2-methoxy-9-(4-methoxyphenyl)-5,6-dihydroindolo[2,1-a]isoquinolin-12-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The canonical SMILES for [2-methoxy-9-(4-methoxyphenyl)-5,6-dihydroindolo[2,1-a]isoquinolin-12-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone is COc1ccc(-c2ccc3c(C(=O)c4ccc(OCCN5CCCCC5)cc4)c4n(c3c2)CCc2ccc(OC)cc2-4)cc1.
What is the InChIKey of [2-methoxy-9-(4-methoxyphenyl)-5,6-dihydroindolo[2,1-a]isoquinolin-12-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The InChIKey is IHQVAOHDQALWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2O4/c1-42-30-12-6-26(7-13-30)29-11-17-33-35(24-29)40-21-18-27-8-16-32(43-2)25-34(27)37(40)36(33)38(41)28-9-14-31(15-10-28)44-23-22-39-19-4-3-5-20-39/h6-17,24-25H,3-5,18-23H2,1-2H3.
What are the key properties of [2-methoxy-9-(4-methoxyphenyl)-5,6-dihydroindolo[2,1-a]isoquinolin-12-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
[2-methoxy-9-(4-methoxyphenyl)-5,6-dihydroindolo[2,1-a]isoquinolin-12-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone has a molecular weight of 586.73 g/mol, XLogP of 7.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-9-(4-methoxyphenyl)-5,6-dihydroindolo[2,1-a]isoquinolin-12-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone is sourced from PubChem (CID 139932228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).