3-(2-cyclopropylethynyl)-9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazol-11-one

C34H39N3O2 — CID 171474697

IUPAC3-(2-cyclopropylethynyl)-9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazol-11-one
SMILESCCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#CC4CC4)ccc3c1C2=O
InChIInChI=1S/C34H39N3O2/c1-4-24-20-27-28(21-30(24)37-13-11-25(12-14-37)36-15-17-39-18-16-36)34(2,3)33-31(32(27)38)26-10-9-23(19-29(26)35-33)8-7-22-5-6-22/h9-10,19-22,25,35H,4-6,11-18H2,1-3H3
InChIKeyBEBODZICMVIJLR-UHFFFAOYSA-N
MW521.71 g/mol
LogP5.66
Rot. Bonds3

About 3-(2-cyclopropylethynyl)-9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazol-11-one

3-(2-cyclopropylethynyl)-9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazol-11-one (PubChem CID 171474697) has the molecular formula C34H39N3O2 and a molecular weight of 521.71 g/mol. Its IUPAC name is 3-(2-cyclopropylethynyl)-9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazol-11-one.

Molecular Properties

Compound Name3-(2-cyclopropylethynyl)-9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazol-11-one
PubChem CID171474697
Molecular FormulaC34H39N3O2
Molecular Weight521.71 g/mol
Exact Mass521.30
IUPAC Name3-(2-cyclopropylethynyl)-9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazol-11-one
SMILESCCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#CC4CC4)ccc3c1C2=O
InChIInChI=1S/C34H39N3O2/c1-4-24-20-27-28(21-30(24)37-13-11-25(12-14-37)36-15-17-39-18-16-36)34(2,3)33-31(32(27)38)26-10-9-23(19-29(26)35-33)8-7-22-5-6-22/h9-10,19-22,25,35H,4-6,11-18H2,1-3H3
InChIKeyBEBODZICMVIJLR-UHFFFAOYSA-N
XLogP5.66
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.71
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylethynyl)-9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazol-11-one?
The IUPAC name of 3-(2-cyclopropylethynyl)-9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazol-11-one (CID 171474697) is 3-(2-cyclopropylethynyl)-9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazol-11-one.
What is the SMILES notation for 3-(2-cyclopropylethynyl)-9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazol-11-one?
The canonical SMILES for 3-(2-cyclopropylethynyl)-9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazol-11-one is CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#CC4CC4)ccc3c1C2=O.
What is the InChIKey of 3-(2-cyclopropylethynyl)-9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazol-11-one?
The InChIKey is BEBODZICMVIJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O2/c1-4-24-20-27-28(21-30(24)37-13-11-25(12-14-37)36-15-17-39-18-16-36)34(2,3)33-31(32(27)38)26-10-9-23(19-29(26)35-33)8-7-22-5-6-22/h9-10,19-22,25,35H,4-6,11-18H2,1-3H3.
What are the key properties of 3-(2-cyclopropylethynyl)-9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazol-11-one?
3-(2-cyclopropylethynyl)-9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazol-11-one has a molecular weight of 521.71 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylethynyl)-9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 171474697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).