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

C23H32N4O3 — CID 10597793

IUPAC8-hydroxy-5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
SMILESCOc1ccc(N2CCN(CCCN3CCC(O)c4c(ccn4C)C3=O)CC2)cc1
InChIInChI=1S/C23H32N4O3/c1-24-12-8-20-22(24)21(28)9-13-27(23(20)29)11-3-10-25-14-16-26(17-15-25)18-4-6-19(30-2)7-5-18/h4-8,12,21,28H,3,9-11,13-17H2,1-2H3
InChIKeyDNYKNBVESKEIPY-UHFFFAOYSA-N
MW412.53 g/mol
LogP2.13
Rot. Bonds6

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

8-hydroxy-5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one (PubChem CID 10597793) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 8-hydroxy-5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one.

Molecular Properties

Compound Name8-hydroxy-5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
PubChem CID10597793
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name8-hydroxy-5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
SMILESCOc1ccc(N2CCN(CCCN3CCC(O)c4c(ccn4C)C3=O)CC2)cc1
InChIInChI=1S/C23H32N4O3/c1-24-12-8-20-22(24)21(28)9-13-27(23(20)29)11-3-10-25-14-16-26(17-15-25)18-4-6-19(30-2)7-5-18/h4-8,12,21,28H,3,9-11,13-17H2,1-2H3
InChIKeyDNYKNBVESKEIPY-UHFFFAOYSA-N
XLogP2.13
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8-hydroxy-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
CID 10549726
5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-8-nitroso-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
CID 91612281
5-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-1-ethyl-8-methoxy-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
CID 22738015
8-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
CID 22444502
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]piperidine-2,6-diol;hydrochloride
CID 141019584
7-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione
CID 10501731
1-(4-methoxyphenyl)-4-(2-piperidin-1-ylethyl)piperazine
CID 1439447
1-[4-(9H-fluoren-9-yl)butyl]-4-(4-methoxyphenyl)piperazine
CID 139945708
1-(4-acetylpiperazin-1-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109018165
1-(4-methoxyphenyl)-4-propylpiperazine
CID 12854846
4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-amine;hydrochloride
CID 68547015
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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
The IUPAC name of 8-hydroxy-5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one (CID 10597793) is 8-hydroxy-5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one.
What is the SMILES notation for 8-hydroxy-5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
The canonical SMILES for 8-hydroxy-5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one is COc1ccc(N2CCN(CCCN3CCC(O)c4c(ccn4C)C3=O)CC2)cc1.
What is the InChIKey of 8-hydroxy-5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
The InChIKey is DNYKNBVESKEIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-24-12-8-20-22(24)21(28)9-13-27(23(20)29)11-3-10-25-14-16-26(17-15-25)18-4-6-19(30-2)7-5-18/h4-8,12,21,28H,3,9-11,13-17H2,1-2H3.
What are the key properties of 8-hydroxy-5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
8-hydroxy-5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one has a molecular weight of 412.53 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one is sourced from PubChem (CID 10597793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).