1-ethyl-7-[(4-methoxyphenyl)methyl]-3-(3-phenylmethoxypropyl)spiro[6,8-dihydro-4H-pyrazolo[5,4-c]azepine-5,4'-oxane]

C31H41N3O3 — CID 135133675

IUPAC1-ethyl-7-[(4-methoxyphenyl)methyl]-3-(3-phenylmethoxypropyl)spiro[6,8-dihydro-4H-pyrazolo[5,4-c]azepine-5,4'-oxane]
SMILESCCn1nc(CCCOCc2ccccc2)c2c1CN(Cc1ccc(OC)cc1)CC1(CCOCC1)C2
InChIInChI=1S/C31H41N3O3/c1-3-34-30-22-33(21-25-11-13-27(35-2)14-12-25)24-31(15-18-36-19-16-31)20-28(30)29(32-34)10-7-17-37-23-26-8-5-4-6-9-26/h4-6,8-9,11-14H,3,7,10,15-24H2,1-2H3
InChIKeyNGKRQMLXBWPRHR-UHFFFAOYSA-N
MW503.69 g/mol
LogP5.42
Rot. Bonds10

About 1-ethyl-7-[(4-methoxyphenyl)methyl]-3-(3-phenylmethoxypropyl)spiro[6,8-dihydro-4H-pyrazolo[5,4-c]azepine-5,4'-oxane]

1-ethyl-7-[(4-methoxyphenyl)methyl]-3-(3-phenylmethoxypropyl)spiro[6,8-dihydro-4H-pyrazolo[5,4-c]azepine-5,4'-oxane] (PubChem CID 135133675) has the molecular formula C31H41N3O3 and a molecular weight of 503.69 g/mol. Its IUPAC name is 1-ethyl-7-[(4-methoxyphenyl)methyl]-3-(3-phenylmethoxypropyl)spiro[6,8-dihydro-4H-pyrazolo[5,4-c]azepine-5,4'-oxane].

Molecular Properties

Compound Name1-ethyl-7-[(4-methoxyphenyl)methyl]-3-(3-phenylmethoxypropyl)spiro[6,8-dihydro-4H-pyrazolo[5,4-c]azepine-5,4'-oxane]
PubChem CID135133675
Molecular FormulaC31H41N3O3
Molecular Weight503.69 g/mol
Exact Mass503.31
IUPAC Name1-ethyl-7-[(4-methoxyphenyl)methyl]-3-(3-phenylmethoxypropyl)spiro[6,8-dihydro-4H-pyrazolo[5,4-c]azepine-5,4'-oxane]
SMILESCCn1nc(CCCOCc2ccccc2)c2c1CN(Cc1ccc(OC)cc1)CC1(CCOCC1)C2
InChIInChI=1S/C31H41N3O3/c1-3-34-30-22-33(21-25-11-13-27(35-2)14-12-25)24-31(15-18-36-19-16-31)20-28(30)29(32-34)10-7-17-37-23-26-8-5-4-6-9-26/h4-6,8-9,11-14H,3,7,10,15-24H2,1-2H3
InChIKeyNGKRQMLXBWPRHR-UHFFFAOYSA-N
XLogP5.42
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.69
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-[(4-methoxyphenyl)methyl]-3-(3-phenylmethoxypropyl)spiro[6,8-dihydro-4H-pyrazolo[5,4-c]azepine-5,4'-oxane]?
The IUPAC name of 1-ethyl-7-[(4-methoxyphenyl)methyl]-3-(3-phenylmethoxypropyl)spiro[6,8-dihydro-4H-pyrazolo[5,4-c]azepine-5,4'-oxane] (CID 135133675) is 1-ethyl-7-[(4-methoxyphenyl)methyl]-3-(3-phenylmethoxypropyl)spiro[6,8-dihydro-4H-pyrazolo[5,4-c]azepine-5,4'-oxane].
What is the SMILES notation for 1-ethyl-7-[(4-methoxyphenyl)methyl]-3-(3-phenylmethoxypropyl)spiro[6,8-dihydro-4H-pyrazolo[5,4-c]azepine-5,4'-oxane]?
The canonical SMILES for 1-ethyl-7-[(4-methoxyphenyl)methyl]-3-(3-phenylmethoxypropyl)spiro[6,8-dihydro-4H-pyrazolo[5,4-c]azepine-5,4'-oxane] is CCn1nc(CCCOCc2ccccc2)c2c1CN(Cc1ccc(OC)cc1)CC1(CCOCC1)C2.
What is the InChIKey of 1-ethyl-7-[(4-methoxyphenyl)methyl]-3-(3-phenylmethoxypropyl)spiro[6,8-dihydro-4H-pyrazolo[5,4-c]azepine-5,4'-oxane]?
The InChIKey is NGKRQMLXBWPRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O3/c1-3-34-30-22-33(21-25-11-13-27(35-2)14-12-25)24-31(15-18-36-19-16-31)20-28(30)29(32-34)10-7-17-37-23-26-8-5-4-6-9-26/h4-6,8-9,11-14H,3,7,10,15-24H2,1-2H3.
What are the key properties of 1-ethyl-7-[(4-methoxyphenyl)methyl]-3-(3-phenylmethoxypropyl)spiro[6,8-dihydro-4H-pyrazolo[5,4-c]azepine-5,4'-oxane]?
1-ethyl-7-[(4-methoxyphenyl)methyl]-3-(3-phenylmethoxypropyl)spiro[6,8-dihydro-4H-pyrazolo[5,4-c]azepine-5,4'-oxane] has a molecular weight of 503.69 g/mol, XLogP of 5.42, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-[(4-methoxyphenyl)methyl]-3-(3-phenylmethoxypropyl)spiro[6,8-dihydro-4H-pyrazolo[5,4-c]azepine-5,4'-oxane] is sourced from PubChem (CID 135133675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).