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

C24H34N4O3 — CID 22737954

IUPAC1-ethyl-8-hydroxy-5-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
SMILESCCn1cc(C)c2c1C(O)CCN(CCCN1CCN(c3ccc(O)cc3)CC1)C2=O
InChIInChI=1S/C24H34N4O3/c1-3-26-17-18(2)22-23(26)21(30)9-12-28(24(22)31)11-4-10-25-13-15-27(16-14-25)19-5-7-20(29)8-6-19/h5-8,17,21,29-30H,3-4,9-16H2,1-2H3
InChIKeyKJUNMLCOZSQBHQ-UHFFFAOYSA-N
MW426.56 g/mol
LogP2.61
Rot. Bonds6

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

1-ethyl-8-hydroxy-5-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one (PubChem CID 22737954) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is 1-ethyl-8-hydroxy-5-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one.

Molecular Properties

Compound Name1-ethyl-8-hydroxy-5-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
PubChem CID22737954
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name1-ethyl-8-hydroxy-5-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
SMILESCCn1cc(C)c2c1C(O)CCN(CCCN1CCN(c3ccc(O)cc3)CC1)C2=O
InChIInChI=1S/C24H34N4O3/c1-3-26-17-18(2)22-23(26)21(30)9-12-28(24(22)31)11-4-10-25-13-15-27(16-14-25)19-5-7-20(29)8-6-19/h5-8,17,21,29-30H,3-4,9-16H2,1-2H3
InChIKeyKJUNMLCOZSQBHQ-UHFFFAOYSA-N
XLogP2.61
TPSA72.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-8-hydroxy-5-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
The IUPAC name of 1-ethyl-8-hydroxy-5-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one (CID 22737954) is 1-ethyl-8-hydroxy-5-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one.
What is the SMILES notation for 1-ethyl-8-hydroxy-5-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
The canonical SMILES for 1-ethyl-8-hydroxy-5-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one is CCn1cc(C)c2c1C(O)CCN(CCCN1CCN(c3ccc(O)cc3)CC1)C2=O.
What is the InChIKey of 1-ethyl-8-hydroxy-5-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
The InChIKey is KJUNMLCOZSQBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-3-26-17-18(2)22-23(26)21(30)9-12-28(24(22)31)11-4-10-25-13-15-27(16-14-25)19-5-7-20(29)8-6-19/h5-8,17,21,29-30H,3-4,9-16H2,1-2H3.
What are the key properties of 1-ethyl-8-hydroxy-5-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
1-ethyl-8-hydroxy-5-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one has a molecular weight of 426.56 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-8-hydroxy-5-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one is sourced from PubChem (CID 22737954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).