6-(cyclopropylmethoxy)-7-methoxy-1-[(E)-2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl)ethenyl]-1,2,3,4-tetrahydroisoquinoline

C25H29N3O3 — CID 167346086

IUPAC6-(cyclopropylmethoxy)-7-methoxy-1-[(E)-2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl)ethenyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cnc2c(c1)c(/C=C/C1NCCc3cc(OCC4CC4)c(OC)cc31)cn2C
InChIInChI=1S/C25H29N3O3/c1-28-14-18(21-11-19(29-2)13-27-25(21)28)6-7-22-20-12-23(30-3)24(31-15-16-4-5-16)10-17(20)8-9-26-22/h6-7,10-14,16,22,26H,4-5,8-9,15H2,1-3H3/b7-6+
InChIKeyPTAPMCQVCSWXRI-VOTSOKGWSA-N
MW419.53 g/mol
LogP4.28
Rot. Bonds7

About 6-(cyclopropylmethoxy)-7-methoxy-1-[(E)-2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl)ethenyl]-1,2,3,4-tetrahydroisoquinoline

6-(cyclopropylmethoxy)-7-methoxy-1-[(E)-2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl)ethenyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 167346086) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 6-(cyclopropylmethoxy)-7-methoxy-1-[(E)-2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl)ethenyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name6-(cyclopropylmethoxy)-7-methoxy-1-[(E)-2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl)ethenyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID167346086
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name6-(cyclopropylmethoxy)-7-methoxy-1-[(E)-2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl)ethenyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cnc2c(c1)c(/C=C/C1NCCc3cc(OCC4CC4)c(OC)cc31)cn2C
InChIInChI=1S/C25H29N3O3/c1-28-14-18(21-11-19(29-2)13-27-25(21)28)6-7-22-20-12-23(30-3)24(31-15-16-4-5-16)10-17(20)8-9-26-22/h6-7,10-14,16,22,26H,4-5,8-9,15H2,1-3H3/b7-6+
InChIKeyPTAPMCQVCSWXRI-VOTSOKGWSA-N
XLogP4.28
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-butoxy-1-[(E)-2-(2,4-dimethyl-5-propan-2-ylphenyl)ethenyl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 121432762
ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 145107004
1-[(E)-2-(2-fluoro-4,5-dimethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395748
7-methoxy-1-[(E)-2-(2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395745
1-[(E)-2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 22643378
1-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395825
7-methoxy-1-[(E)-2-[2-methyl-5-(4-pyrazol-1-ylphenyl)phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 167345956
1-[2-(4-chlorophenyl)ethenyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 154109163
7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395916
1-[(E)-2-(1-benzothiophen-4-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 162430770
7-methoxy-6-phenylmethoxy-1-[(E)-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]ethenyl]-1,2,3,4-tetrahydroisoquinoline
CID 167345998
1-[(E)-2-imidazo[1,2-a]pyrimidin-3-ylethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 167346053

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethoxy)-7-methoxy-1-[(E)-2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl)ethenyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 6-(cyclopropylmethoxy)-7-methoxy-1-[(E)-2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl)ethenyl]-1,2,3,4-tetrahydroisoquinoline (CID 167346086) is 6-(cyclopropylmethoxy)-7-methoxy-1-[(E)-2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl)ethenyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 6-(cyclopropylmethoxy)-7-methoxy-1-[(E)-2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl)ethenyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 6-(cyclopropylmethoxy)-7-methoxy-1-[(E)-2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl)ethenyl]-1,2,3,4-tetrahydroisoquinoline is COc1cnc2c(c1)c(/C=C/C1NCCc3cc(OCC4CC4)c(OC)cc31)cn2C.
What is the InChIKey of 6-(cyclopropylmethoxy)-7-methoxy-1-[(E)-2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl)ethenyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is PTAPMCQVCSWXRI-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-28-14-18(21-11-19(29-2)13-27-25(21)28)6-7-22-20-12-23(30-3)24(31-15-16-4-5-16)10-17(20)8-9-26-22/h6-7,10-14,16,22,26H,4-5,8-9,15H2,1-3H3/b7-6+.
What are the key properties of 6-(cyclopropylmethoxy)-7-methoxy-1-[(E)-2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl)ethenyl]-1,2,3,4-tetrahydroisoquinoline?
6-(cyclopropylmethoxy)-7-methoxy-1-[(E)-2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl)ethenyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 419.53 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethoxy)-7-methoxy-1-[(E)-2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl)ethenyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 167346086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).