3-methanimidoyl-11-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5H-benzo[b]carbazole-6,4'-oxane]-9-carbonitrile

C31H33N5O2 — CID 147115561

IUPAC3-methanimidoyl-11-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5H-benzo[b]carbazole-6,4'-oxane]-9-carbonitrile
SMILES[H]/N=C/c1ccc2c3c([nH]c2c1)C1(CCOCC1)c1cc(N2CCC(N4CCCC4)CC2)c(C#N)cc1C3=O
InChIInChI=1S/C31H33N5O2/c32-18-20-3-4-23-26(15-20)34-30-28(23)29(37)24-16-21(19-33)27(17-25(24)31(30)7-13-38-14-8-31)36-11-5-22(6-12-36)35-9-1-2-10-35/h3-4,15-18,22,32,34H,1-2,5-14H2/b32-18+
InChIKeyBNIRMQCLHAWPFD-KCSSXMTESA-N
MW507.64 g/mol
LogP4.74
Rot. Bonds3

About 3-methanimidoyl-11-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5H-benzo[b]carbazole-6,4'-oxane]-9-carbonitrile

3-methanimidoyl-11-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5H-benzo[b]carbazole-6,4'-oxane]-9-carbonitrile (PubChem CID 147115561) has the molecular formula C31H33N5O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 3-methanimidoyl-11-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5H-benzo[b]carbazole-6,4'-oxane]-9-carbonitrile.

Molecular Properties

Compound Name3-methanimidoyl-11-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5H-benzo[b]carbazole-6,4'-oxane]-9-carbonitrile
PubChem CID147115561
Molecular FormulaC31H33N5O2
Molecular Weight507.64 g/mol
Exact Mass507.26
IUPAC Name3-methanimidoyl-11-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5H-benzo[b]carbazole-6,4'-oxane]-9-carbonitrile
SMILES[H]/N=C/c1ccc2c3c([nH]c2c1)C1(CCOCC1)c1cc(N2CCC(N4CCCC4)CC2)c(C#N)cc1C3=O
InChIInChI=1S/C31H33N5O2/c32-18-20-3-4-23-26(15-20)34-30-28(23)29(37)24-16-21(19-33)27(17-25(24)31(30)7-13-38-14-8-31)36-11-5-22(6-12-36)35-9-1-2-10-35/h3-4,15-18,22,32,34H,1-2,5-14H2/b32-18+
InChIKeyBNIRMQCLHAWPFD-KCSSXMTESA-N
XLogP4.74
TPSA96.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(aminomethyl)-9-bromo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5H-benzo[b]carbazole-6,4'-oxane]-11-one
CID 167193742
3-bromo-8-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile
CID 166070456
8-(4-cyclopropylpiperazin-1-yl)-3-ethynyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile
CID 166070439
9-bromo-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834703
9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile;hydron
CID 118796890
8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-prop-1-ynyl-5H-benzo[b]carbazole-3-carbonitrile
CID 66833952
9-bromo-6,6-dimethyl-8-[4-(oxan-4-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834059
8-(4-cyclobutylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-(oxolan-3-yloxy)-5H-benzo[b]carbazole-3-carbonitrile
CID 66834637
9-bromo-8-methoxy-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile
CID 66834709
7-fluoro-5-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[11H-benzo[b]fluorene-10,4'-oxane]-2-carbonitrile
CID 148989065
9-bromo-11-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5,11b-dihydro-4aH-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile
CID 135211267
8-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one
CID 167193458

Frequently Asked Questions

What is the IUPAC name of 3-methanimidoyl-11-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5H-benzo[b]carbazole-6,4'-oxane]-9-carbonitrile?
The IUPAC name of 3-methanimidoyl-11-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5H-benzo[b]carbazole-6,4'-oxane]-9-carbonitrile (CID 147115561) is 3-methanimidoyl-11-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5H-benzo[b]carbazole-6,4'-oxane]-9-carbonitrile.
What is the SMILES notation for 3-methanimidoyl-11-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5H-benzo[b]carbazole-6,4'-oxane]-9-carbonitrile?
The canonical SMILES for 3-methanimidoyl-11-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5H-benzo[b]carbazole-6,4'-oxane]-9-carbonitrile is [H]/N=C/c1ccc2c3c([nH]c2c1)C1(CCOCC1)c1cc(N2CCC(N4CCCC4)CC2)c(C#N)cc1C3=O.
What is the InChIKey of 3-methanimidoyl-11-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5H-benzo[b]carbazole-6,4'-oxane]-9-carbonitrile?
The InChIKey is BNIRMQCLHAWPFD-KCSSXMTESA-N. The full InChI is InChI=1S/C31H33N5O2/c32-18-20-3-4-23-26(15-20)34-30-28(23)29(37)24-16-21(19-33)27(17-25(24)31(30)7-13-38-14-8-31)36-11-5-22(6-12-36)35-9-1-2-10-35/h3-4,15-18,22,32,34H,1-2,5-14H2/b32-18+.
What are the key properties of 3-methanimidoyl-11-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5H-benzo[b]carbazole-6,4'-oxane]-9-carbonitrile?
3-methanimidoyl-11-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5H-benzo[b]carbazole-6,4'-oxane]-9-carbonitrile has a molecular weight of 507.64 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanimidoyl-11-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5H-benzo[b]carbazole-6,4'-oxane]-9-carbonitrile is sourced from PubChem (CID 147115561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).