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

C22H30N4O3 — CID 22738002

IUPAC8-hydroxy-5-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-2-methyl-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one
SMILESCn1cc2c(c1)C(O)CCN(CCCN1CCN(c3ccc(O)cc3)CC1)C2=O
InChIInChI=1S/C22H30N4O3/c1-23-15-19-20(16-23)22(29)26(10-7-21(19)28)9-2-8-24-11-13-25(14-12-24)17-3-5-18(27)6-4-17/h3-6,15-16,21,27-28H,2,7-14H2,1H3
InChIKeyNHTMCJBFOVCSMA-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.82
Rot. Bonds5

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

8-hydroxy-5-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-2-methyl-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one (PubChem CID 22738002) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 8-hydroxy-5-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-2-methyl-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one.

Molecular Properties

Compound Name8-hydroxy-5-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-2-methyl-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one
PubChem CID22738002
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name8-hydroxy-5-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-2-methyl-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one
SMILESCn1cc2c(c1)C(O)CCN(CCCN1CCN(c3ccc(O)cc3)CC1)C2=O
InChIInChI=1S/C22H30N4O3/c1-23-15-19-20(16-23)22(29)26(10-7-21(19)28)9-2-8-24-11-13-25(14-12-24)17-3-5-18(27)6-4-17/h3-6,15-16,21,27-28H,2,7-14H2,1H3
InChIKeyNHTMCJBFOVCSMA-UHFFFAOYSA-N
XLogP1.82
TPSA72.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-5-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-2-methyl-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one?
The IUPAC name of 8-hydroxy-5-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-2-methyl-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one (CID 22738002) is 8-hydroxy-5-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-2-methyl-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one.
What is the SMILES notation for 8-hydroxy-5-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-2-methyl-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one?
The canonical SMILES for 8-hydroxy-5-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-2-methyl-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one is Cn1cc2c(c1)C(O)CCN(CCCN1CCN(c3ccc(O)cc3)CC1)C2=O.
What is the InChIKey of 8-hydroxy-5-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-2-methyl-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one?
The InChIKey is NHTMCJBFOVCSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-23-15-19-20(16-23)22(29)26(10-7-21(19)28)9-2-8-24-11-13-25(14-12-24)17-3-5-18(27)6-4-17/h3-6,15-16,21,27-28H,2,7-14H2,1H3.
What are the key properties of 8-hydroxy-5-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-2-methyl-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one?
8-hydroxy-5-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-2-methyl-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one has a molecular weight of 398.51 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-5-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-2-methyl-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one is sourced from PubChem (CID 22738002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).