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

C30H35BrN4O2 — CID 167193742

IUPAC3-(aminomethyl)-9-bromo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5H-benzo[b]carbazole-6,4'-oxane]-11-one
SMILESNCc1ccc2c3c([nH]c2c1)C1(CCOCC1)c1cc(N2CCC(N4CCCC4)CC2)c(Br)cc1C3=O
InChIInChI=1S/C30H35BrN4O2/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/h3-4,15-17,20,33H,1-2,5-14,18,32H2
InChIKeyYIYWGOMLGWNNJD-UHFFFAOYSA-N
MW563.54 g/mol
LogP5.09
Rot. Bonds3

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

3-(aminomethyl)-9-bromo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5H-benzo[b]carbazole-6,4'-oxane]-11-one (PubChem CID 167193742) has the molecular formula C30H35BrN4O2 and a molecular weight of 563.54 g/mol. Its IUPAC name is 3-(aminomethyl)-9-bromo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5H-benzo[b]carbazole-6,4'-oxane]-11-one.

Molecular Properties

Compound Name3-(aminomethyl)-9-bromo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5H-benzo[b]carbazole-6,4'-oxane]-11-one
PubChem CID167193742
Molecular FormulaC30H35BrN4O2
Molecular Weight563.54 g/mol
Exact Mass562.19
IUPAC Name3-(aminomethyl)-9-bromo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5H-benzo[b]carbazole-6,4'-oxane]-11-one
SMILESNCc1ccc2c3c([nH]c2c1)C1(CCOCC1)c1cc(N2CCC(N4CCCC4)CC2)c(Br)cc1C3=O
InChIInChI=1S/C30H35BrN4O2/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/h3-4,15-17,20,33H,1-2,5-14,18,32H2
InChIKeyYIYWGOMLGWNNJD-UHFFFAOYSA-N
XLogP5.09
TPSA74.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.54
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-9-bromo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5H-benzo[b]carbazole-6,4'-oxane]-11-one?
The IUPAC name of 3-(aminomethyl)-9-bromo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5H-benzo[b]carbazole-6,4'-oxane]-11-one (CID 167193742) is 3-(aminomethyl)-9-bromo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5H-benzo[b]carbazole-6,4'-oxane]-11-one.
What is the SMILES notation for 3-(aminomethyl)-9-bromo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5H-benzo[b]carbazole-6,4'-oxane]-11-one?
The canonical SMILES for 3-(aminomethyl)-9-bromo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5H-benzo[b]carbazole-6,4'-oxane]-11-one is NCc1ccc2c3c([nH]c2c1)C1(CCOCC1)c1cc(N2CCC(N4CCCC4)CC2)c(Br)cc1C3=O.
What is the InChIKey of 3-(aminomethyl)-9-bromo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5H-benzo[b]carbazole-6,4'-oxane]-11-one?
The InChIKey is YIYWGOMLGWNNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrN4O2/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/h3-4,15-17,20,33H,1-2,5-14,18,32H2.
What are the key properties of 3-(aminomethyl)-9-bromo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5H-benzo[b]carbazole-6,4'-oxane]-11-one?
3-(aminomethyl)-9-bromo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5H-benzo[b]carbazole-6,4'-oxane]-11-one has a molecular weight of 563.54 g/mol, XLogP of 5.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-9-bromo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5H-benzo[b]carbazole-6,4'-oxane]-11-one is sourced from PubChem (CID 167193742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).