4-[9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol

C31H33NO6 — CID 44817656

IUPAC4-[9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol
SMILESCOc1cc2c(cc1OC(C)C)CCn1cc(-c3ccc(O)cc3)c(-c3cc(OC)c(OC)c(OC)c3)c1-2
InChIInChI=1S/C31H33NO6/c1-18(2)38-26-13-20-11-12-32-17-24(19-7-9-22(33)10-8-19)29(30(32)23(20)16-25(26)34-3)21-14-27(35-4)31(37-6)28(15-21)36-5/h7-10,13-18,33H,11-12H2,1-6H3
InChIKeyQTYIPIHFPOVDIV-UHFFFAOYSA-N
MW515.61 g/mol
LogP6.57
Rot. Bonds8

About 4-[9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol

4-[9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol (PubChem CID 44817656) has the molecular formula C31H33NO6 and a molecular weight of 515.61 g/mol. Its IUPAC name is 4-[9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol.

Molecular Properties

Compound Name4-[9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol
PubChem CID44817656
Molecular FormulaC31H33NO6
Molecular Weight515.61 g/mol
Exact Mass515.23
IUPAC Name4-[9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol
SMILESCOc1cc2c(cc1OC(C)C)CCn1cc(-c3ccc(O)cc3)c(-c3cc(OC)c(OC)c(OC)c3)c1-2
InChIInChI=1S/C31H33NO6/c1-18(2)38-26-13-20-11-12-32-17-24(19-7-9-22(33)10-8-19)29(30(32)23(20)16-25(26)34-3)21-14-27(35-4)31(37-6)28(15-21)36-5/h7-10,13-18,33H,11-12H2,1-6H3
InChIKeyQTYIPIHFPOVDIV-UHFFFAOYSA-N
XLogP6.57
TPSA71.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol?
The IUPAC name of 4-[9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol (CID 44817656) is 4-[9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol.
What is the SMILES notation for 4-[9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol?
The canonical SMILES for 4-[9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol is COc1cc2c(cc1OC(C)C)CCn1cc(-c3ccc(O)cc3)c(-c3cc(OC)c(OC)c(OC)c3)c1-2.
What is the InChIKey of 4-[9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol?
The InChIKey is QTYIPIHFPOVDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO6/c1-18(2)38-26-13-20-11-12-32-17-24(19-7-9-22(33)10-8-19)29(30(32)23(20)16-25(26)34-3)21-14-27(35-4)31(37-6)28(15-21)36-5/h7-10,13-18,33H,11-12H2,1-6H3.
What are the key properties of 4-[9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol?
4-[9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol has a molecular weight of 515.61 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol is sourced from PubChem (CID 44817656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).