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

C30H33BrN4O2 — CID 135211267

IUPAC9-bromo-11-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5,11b-dihydro-4aH-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile
SMILESN#CC1=CC2NC3=C(C(=O)c4cc(Br)c(N5CCC(N6CCCC6)CC5)cc4C34CCOCC4)C2C=C1
InChIInChI=1S/C30H33BrN4O2/c31-24-16-22-23(17-26(24)35-11-5-20(6-12-35)34-9-1-2-10-34)30(7-13-37-14-8-30)29-27(28(22)36)21-4-3-19(18-32)15-25(21)33-29/h3-4,15-17,20-21,25,33H,1-2,5-14H2
InChIKeyBPZQRCLLVGWHIU-UHFFFAOYSA-N
MW561.52 g/mol
LogP4.62
Rot. Bonds2

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

9-bromo-11-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5,11b-dihydro-4aH-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile (PubChem CID 135211267) has the molecular formula C30H33BrN4O2 and a molecular weight of 561.52 g/mol. Its IUPAC name is 9-bromo-11-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5,11b-dihydro-4aH-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile.

Molecular Properties

Compound Name9-bromo-11-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5,11b-dihydro-4aH-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile
PubChem CID135211267
Molecular FormulaC30H33BrN4O2
Molecular Weight561.52 g/mol
Exact Mass560.18
IUPAC Name9-bromo-11-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5,11b-dihydro-4aH-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile
SMILESN#CC1=CC2NC3=C(C(=O)c4cc(Br)c(N5CCC(N6CCCC6)CC5)cc4C34CCOCC4)C2C=C1
InChIInChI=1S/C30H33BrN4O2/c31-24-16-22-23(17-26(24)35-11-5-20(6-12-35)34-9-1-2-10-34)30(7-13-37-14-8-30)29-27(28(22)36)21-4-3-19(18-32)15-25(21)33-29/h3-4,15-17,20-21,25,33H,1-2,5-14H2
InChIKeyBPZQRCLLVGWHIU-UHFFFAOYSA-N
XLogP4.62
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.52
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-bromo-11-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5,11b-dihydro-4aH-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-11-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5,11b-dihydro-4aH-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile?
The IUPAC name of 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) is 9-bromo-11-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5,11b-dihydro-4aH-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile.
What is the SMILES notation for 9-bromo-11-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5,11b-dihydro-4aH-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile?
The canonical SMILES for 9-bromo-11-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5,11b-dihydro-4aH-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile is N#CC1=CC2NC3=C(C(=O)c4cc(Br)c(N5CCC(N6CCCC6)CC5)cc4C34CCOCC4)C2C=C1.
What is the InChIKey of 9-bromo-11-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5,11b-dihydro-4aH-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile?
The InChIKey is BPZQRCLLVGWHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN4O2/c31-24-16-22-23(17-26(24)35-11-5-20(6-12-35)34-9-1-2-10-34)30(7-13-37-14-8-30)29-27(28(22)36)21-4-3-19(18-32)15-25(21)33-29/h3-4,15-17,20-21,25,33H,1-2,5-14H2.
What are the key properties of 9-bromo-11-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5,11b-dihydro-4aH-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile?
9-bromo-11-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5,11b-dihydro-4aH-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile has a molecular weight of 561.52 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-11-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5,11b-dihydro-4aH-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile is sourced from PubChem (CID 135211267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).