8-[4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenoxy]ethyl]phenyl]isoquinoline

C36H35N5O — CID 155294460

IUPAC8-[4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenoxy]ethyl]phenyl]isoquinoline
SMILESCN1CCN(Cc2ccc(-c3c[nH]c4ccncc34)c(OCCc3ccc(-c4cccc5ccncc45)cc3)c2)CC1
InChIInChI=1S/C36H35N5O/c1-40-16-18-41(19-17-40)25-27-7-10-31(33-24-39-35-12-15-38-23-34(33)35)36(21-27)42-20-13-26-5-8-29(9-6-26)30-4-2-3-28-11-14-37-22-32(28)30/h2-12,14-15,21-24,39H,13,16-20,25H2,1H3
InChIKeyKOBJJEIVOKWSMI-UHFFFAOYSA-N
MW553.71 g/mol
LogP6.81
Rot. Bonds8

About 8-[4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenoxy]ethyl]phenyl]isoquinoline

8-[4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenoxy]ethyl]phenyl]isoquinoline (PubChem CID 155294460) has the molecular formula C36H35N5O and a molecular weight of 553.71 g/mol. Its IUPAC name is 8-[4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenoxy]ethyl]phenyl]isoquinoline.

Molecular Properties

Compound Name8-[4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenoxy]ethyl]phenyl]isoquinoline
PubChem CID155294460
Molecular FormulaC36H35N5O
Molecular Weight553.71 g/mol
Exact Mass553.28
IUPAC Name8-[4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenoxy]ethyl]phenyl]isoquinoline
SMILESCN1CCN(Cc2ccc(-c3c[nH]c4ccncc34)c(OCCc3ccc(-c4cccc5ccncc45)cc3)c2)CC1
InChIInChI=1S/C36H35N5O/c1-40-16-18-41(19-17-40)25-27-7-10-31(33-24-39-35-12-15-38-23-34(33)35)36(21-27)42-20-13-26-5-8-29(9-6-26)30-4-2-3-28-11-14-37-22-32(28)30/h2-12,14-15,21-24,39H,13,16-20,25H2,1H3
InChIKeyKOBJJEIVOKWSMI-UHFFFAOYSA-N
XLogP6.81
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenoxy]ethyl]phenyl]isoquinoline?
The IUPAC name of 8-[4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenoxy]ethyl]phenyl]isoquinoline (CID 155294460) is 8-[4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenoxy]ethyl]phenyl]isoquinoline.
What is the SMILES notation for 8-[4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenoxy]ethyl]phenyl]isoquinoline?
The canonical SMILES for 8-[4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenoxy]ethyl]phenyl]isoquinoline is CN1CCN(Cc2ccc(-c3c[nH]c4ccncc34)c(OCCc3ccc(-c4cccc5ccncc45)cc3)c2)CC1.
What is the InChIKey of 8-[4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenoxy]ethyl]phenyl]isoquinoline?
The InChIKey is KOBJJEIVOKWSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O/c1-40-16-18-41(19-17-40)25-27-7-10-31(33-24-39-35-12-15-38-23-34(33)35)36(21-27)42-20-13-26-5-8-29(9-6-26)30-4-2-3-28-11-14-37-22-32(28)30/h2-12,14-15,21-24,39H,13,16-20,25H2,1H3.
What are the key properties of 8-[4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenoxy]ethyl]phenyl]isoquinoline?
8-[4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenoxy]ethyl]phenyl]isoquinoline has a molecular weight of 553.71 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenoxy]ethyl]phenyl]isoquinoline is sourced from PubChem (CID 155294460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).