9-ethyl-6,6-dimethyl-8-[4-(morpholine-3-carbonyl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

C30H33N5O3 — CID 127035976

IUPAC9-ethyl-6,6-dimethyl-8-[4-(morpholine-3-carbonyl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCc1cc2c(cc1N1CCN(C(=O)C3COCCN3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C30H33N5O3/c1-4-19-14-21-22(15-25(19)34-8-10-35(11-9-34)29(37)24-17-38-12-7-32-24)30(2,3)28-26(27(21)36)20-6-5-18(16-31)13-23(20)33-28/h5-6,13-15,24,32-33H,4,7-12,17H2,1-3H3
InChIKeyBKLAPVHNQGHLHN-UHFFFAOYSA-N
MW511.63 g/mol
LogP3.11
Rot. Bonds3

About 9-ethyl-6,6-dimethyl-8-[4-(morpholine-3-carbonyl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

9-ethyl-6,6-dimethyl-8-[4-(morpholine-3-carbonyl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 127035976) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is 9-ethyl-6,6-dimethyl-8-[4-(morpholine-3-carbonyl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-ethyl-6,6-dimethyl-8-[4-(morpholine-3-carbonyl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID127035976
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Name9-ethyl-6,6-dimethyl-8-[4-(morpholine-3-carbonyl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCc1cc2c(cc1N1CCN(C(=O)C3COCCN3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C30H33N5O3/c1-4-19-14-21-22(15-25(19)34-8-10-35(11-9-34)29(37)24-17-38-12-7-32-24)30(2,3)28-26(27(21)36)20-6-5-18(16-31)13-23(20)33-28/h5-6,13-15,24,32-33H,4,7-12,17H2,1-3H3
InChIKeyBKLAPVHNQGHLHN-UHFFFAOYSA-N
XLogP3.11
TPSA101.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-6,6-dimethyl-8-[4-(morpholine-3-carbonyl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 9-ethyl-6,6-dimethyl-8-[4-(morpholine-3-carbonyl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 127035976) is 9-ethyl-6,6-dimethyl-8-[4-(morpholine-3-carbonyl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 9-ethyl-6,6-dimethyl-8-[4-(morpholine-3-carbonyl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 9-ethyl-6,6-dimethyl-8-[4-(morpholine-3-carbonyl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is CCc1cc2c(cc1N1CCN(C(=O)C3COCCN3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.
What is the InChIKey of 9-ethyl-6,6-dimethyl-8-[4-(morpholine-3-carbonyl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is BKLAPVHNQGHLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-4-19-14-21-22(15-25(19)34-8-10-35(11-9-34)29(37)24-17-38-12-7-32-24)30(2,3)28-26(27(21)36)20-6-5-18(16-31)13-23(20)33-28/h5-6,13-15,24,32-33H,4,7-12,17H2,1-3H3.
What are the key properties of 9-ethyl-6,6-dimethyl-8-[4-(morpholine-3-carbonyl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
9-ethyl-6,6-dimethyl-8-[4-(morpholine-3-carbonyl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 511.63 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-6,6-dimethyl-8-[4-(morpholine-3-carbonyl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 127035976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).