8-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one

C22H30N4O2 — CID 22444502

IUPAC8-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
SMILESCCCN1CCC(N2CCN(c3ccc(O)cc3)CC2)c2c(ccn2C)C1=O
InChIInChI=1S/C22H30N4O2/c1-3-10-26-12-9-20(21-19(22(26)28)8-11-23(21)2)25-15-13-24(14-16-25)17-4-6-18(27)7-5-17/h4-8,11,20,27H,3,9-10,12-16H2,1-2H3
InChIKeySUYKPPILOVYAEA-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.85
Rot. Bonds4

About 8-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one

8-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one (PubChem CID 22444502) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 8-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one.

Molecular Properties

Compound Name8-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
PubChem CID22444502
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name8-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
SMILESCCCN1CCC(N2CCN(c3ccc(O)cc3)CC2)c2c(ccn2C)C1=O
InChIInChI=1S/C22H30N4O2/c1-3-10-26-12-9-20(21-19(22(26)28)8-11-23(21)2)25-15-13-24(14-16-25)17-4-6-18(27)7-5-17/h4-8,11,20,27H,3,9-10,12-16H2,1-2H3
InChIKeySUYKPPILOVYAEA-UHFFFAOYSA-N
XLogP2.85
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
The IUPAC name of 8-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one (CID 22444502) is 8-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one.
What is the SMILES notation for 8-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
The canonical SMILES for 8-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one is CCCN1CCC(N2CCN(c3ccc(O)cc3)CC2)c2c(ccn2C)C1=O.
What is the InChIKey of 8-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
The InChIKey is SUYKPPILOVYAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-3-10-26-12-9-20(21-19(22(26)28)8-11-23(21)2)25-15-13-24(14-16-25)17-4-6-18(27)7-5-17/h4-8,11,20,27H,3,9-10,12-16H2,1-2H3.
What are the key properties of 8-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
8-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one has a molecular weight of 382.51 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one is sourced from PubChem (CID 22444502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).