3-amino-8-[4-(2-hydroxyethyl)piperazin-1-yl]-6,6-dimethyl-5H-benzo[b]carbazol-11-one

C24H28N4O2 — CID 70196121

IUPAC3-amino-8-[4-(2-hydroxyethyl)piperazin-1-yl]-6,6-dimethyl-5H-benzo[b]carbazol-11-one
SMILESCC1(C)c2cc(N3CCN(CCO)CC3)ccc2C(=O)c2c1[nH]c1cc(N)ccc21
InChIInChI=1S/C24H28N4O2/c1-24(2)19-14-16(28-9-7-27(8-10-28)11-12-29)4-6-17(19)22(30)21-18-5-3-15(25)13-20(18)26-23(21)24/h3-6,13-14,26,29H,7-12,25H2,1-2H3
InChIKeyVDJMNQNACNBOJR-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.73
Rot. Bonds3

About 3-amino-8-[4-(2-hydroxyethyl)piperazin-1-yl]-6,6-dimethyl-5H-benzo[b]carbazol-11-one

3-amino-8-[4-(2-hydroxyethyl)piperazin-1-yl]-6,6-dimethyl-5H-benzo[b]carbazol-11-one (PubChem CID 70196121) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-amino-8-[4-(2-hydroxyethyl)piperazin-1-yl]-6,6-dimethyl-5H-benzo[b]carbazol-11-one.

Molecular Properties

Compound Name3-amino-8-[4-(2-hydroxyethyl)piperazin-1-yl]-6,6-dimethyl-5H-benzo[b]carbazol-11-one
PubChem CID70196121
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name3-amino-8-[4-(2-hydroxyethyl)piperazin-1-yl]-6,6-dimethyl-5H-benzo[b]carbazol-11-one
SMILESCC1(C)c2cc(N3CCN(CCO)CC3)ccc2C(=O)c2c1[nH]c1cc(N)ccc21
InChIInChI=1S/C24H28N4O2/c1-24(2)19-14-16(28-9-7-27(8-10-28)11-12-29)4-6-17(19)22(30)21-18-5-3-15(25)13-20(18)26-23(21)24/h3-6,13-14,26,29H,7-12,25H2,1-2H3
InChIKeyVDJMNQNACNBOJR-UHFFFAOYSA-N
XLogP2.73
TPSA85.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-8-[4-(2-hydroxyethyl)piperazin-1-yl]-6,6-dimethyl-5H-benzo[b]carbazol-11-one?
The IUPAC name of 3-amino-8-[4-(2-hydroxyethyl)piperazin-1-yl]-6,6-dimethyl-5H-benzo[b]carbazol-11-one (CID 70196121) is 3-amino-8-[4-(2-hydroxyethyl)piperazin-1-yl]-6,6-dimethyl-5H-benzo[b]carbazol-11-one.
What is the SMILES notation for 3-amino-8-[4-(2-hydroxyethyl)piperazin-1-yl]-6,6-dimethyl-5H-benzo[b]carbazol-11-one?
The canonical SMILES for 3-amino-8-[4-(2-hydroxyethyl)piperazin-1-yl]-6,6-dimethyl-5H-benzo[b]carbazol-11-one is CC1(C)c2cc(N3CCN(CCO)CC3)ccc2C(=O)c2c1[nH]c1cc(N)ccc21.
What is the InChIKey of 3-amino-8-[4-(2-hydroxyethyl)piperazin-1-yl]-6,6-dimethyl-5H-benzo[b]carbazol-11-one?
The InChIKey is VDJMNQNACNBOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-24(2)19-14-16(28-9-7-27(8-10-28)11-12-29)4-6-17(19)22(30)21-18-5-3-15(25)13-20(18)26-23(21)24/h3-6,13-14,26,29H,7-12,25H2,1-2H3.
What are the key properties of 3-amino-8-[4-(2-hydroxyethyl)piperazin-1-yl]-6,6-dimethyl-5H-benzo[b]carbazol-11-one?
3-amino-8-[4-(2-hydroxyethyl)piperazin-1-yl]-6,6-dimethyl-5H-benzo[b]carbazol-11-one has a molecular weight of 404.51 g/mol, XLogP of 2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-8-[4-(2-hydroxyethyl)piperazin-1-yl]-6,6-dimethyl-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 70196121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).