6-methyl-4-[2-[3-(3-piperazin-1-ylazetidin-1-yl)phenoxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one

C27H29N5O2 — CID 171083354

IUPAC6-methyl-4-[2-[3-(3-piperazin-1-ylazetidin-1-yl)phenoxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2ccccc2Oc2cccc(N3CC(N4CCNCC4)C3)c2)c2cc[nH]c2c1=O
InChIInChI=1S/C27H29N5O2/c1-30-18-24(23-9-10-29-26(23)27(30)33)22-7-2-3-8-25(22)34-21-6-4-5-19(15-21)32-16-20(17-32)31-13-11-28-12-14-31/h2-10,15,18,20,28-29H,11-14,16-17H2,1H3
InChIKeyVMUKKHIORSOCIM-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.42
Rot. Bonds5

About 6-methyl-4-[2-[3-(3-piperazin-1-ylazetidin-1-yl)phenoxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one

6-methyl-4-[2-[3-(3-piperazin-1-ylazetidin-1-yl)phenoxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 171083354) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 6-methyl-4-[2-[3-(3-piperazin-1-ylazetidin-1-yl)phenoxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name6-methyl-4-[2-[3-(3-piperazin-1-ylazetidin-1-yl)phenoxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID171083354
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name6-methyl-4-[2-[3-(3-piperazin-1-ylazetidin-1-yl)phenoxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2ccccc2Oc2cccc(N3CC(N4CCNCC4)C3)c2)c2cc[nH]c2c1=O
InChIInChI=1S/C27H29N5O2/c1-30-18-24(23-9-10-29-26(23)27(30)33)22-7-2-3-8-25(22)34-21-6-4-5-19(15-21)32-16-20(17-32)31-13-11-28-12-14-31/h2-10,15,18,20,28-29H,11-14,16-17H2,1H3
InChIKeyVMUKKHIORSOCIM-UHFFFAOYSA-N
XLogP3.42
TPSA65.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[2-[3-(3-piperazin-1-ylazetidin-1-yl)phenoxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 6-methyl-4-[2-[3-(3-piperazin-1-ylazetidin-1-yl)phenoxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one (CID 171083354) is 6-methyl-4-[2-[3-(3-piperazin-1-ylazetidin-1-yl)phenoxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 6-methyl-4-[2-[3-(3-piperazin-1-ylazetidin-1-yl)phenoxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 6-methyl-4-[2-[3-(3-piperazin-1-ylazetidin-1-yl)phenoxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one is Cn1cc(-c2ccccc2Oc2cccc(N3CC(N4CCNCC4)C3)c2)c2cc[nH]c2c1=O.
What is the InChIKey of 6-methyl-4-[2-[3-(3-piperazin-1-ylazetidin-1-yl)phenoxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is VMUKKHIORSOCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-30-18-24(23-9-10-29-26(23)27(30)33)22-7-2-3-8-25(22)34-21-6-4-5-19(15-21)32-16-20(17-32)31-13-11-28-12-14-31/h2-10,15,18,20,28-29H,11-14,16-17H2,1H3.
What are the key properties of 6-methyl-4-[2-[3-(3-piperazin-1-ylazetidin-1-yl)phenoxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
6-methyl-4-[2-[3-(3-piperazin-1-ylazetidin-1-yl)phenoxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 455.56 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[2-[3-(3-piperazin-1-ylazetidin-1-yl)phenoxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 171083354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).