[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 4-benzhydrylpiperazine-1-carboxylate

C40H42N6O3 — CID 10580160

IUPAC[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 4-benzhydrylpiperazine-1-carboxylate
SMILESCc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)ccc3n(C)c12
InChIInChI=1S/C40H42N6O3/c1-27-31-17-18-41-36(39(47)42-19-20-43(2)3)33(31)26-34-32-25-30(15-16-35(32)44(4)37(27)34)49-40(48)46-23-21-45(22-24-46)38(28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-18,25-26,38H,19-24H2,1-4H3,(H,42,47)
InChIKeyHUENBSDKUGFZOP-UHFFFAOYSA-N
MW654.82 g/mol
LogP6.39
Rot. Bonds8

About [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 4-benzhydrylpiperazine-1-carboxylate

[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 4-benzhydrylpiperazine-1-carboxylate (PubChem CID 10580160) has the molecular formula C40H42N6O3 and a molecular weight of 654.82 g/mol. Its IUPAC name is [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 4-benzhydrylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 4-benzhydrylpiperazine-1-carboxylate
PubChem CID10580160
Molecular FormulaC40H42N6O3
Molecular Weight654.82 g/mol
Exact Mass654.33
IUPAC Name[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 4-benzhydrylpiperazine-1-carboxylate
SMILESCc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)ccc3n(C)c12
InChIInChI=1S/C40H42N6O3/c1-27-31-17-18-41-36(39(47)42-19-20-43(2)3)33(31)26-34-32-25-30(15-16-35(32)44(4)37(27)34)49-40(48)46-23-21-45(22-24-46)38(28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-18,25-26,38H,19-24H2,1-4H3,(H,42,47)
InChIKeyHUENBSDKUGFZOP-UHFFFAOYSA-N
XLogP6.39
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.82
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 4-benzhydrylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 4-benzhydrylpiperazine-1-carboxylate?
The IUPAC name of [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 4-benzhydrylpiperazine-1-carboxylate (CID 10580160) is [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 4-benzhydrylpiperazine-1-carboxylate.
What is the SMILES notation for [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 4-benzhydrylpiperazine-1-carboxylate?
The canonical SMILES for [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 4-benzhydrylpiperazine-1-carboxylate is Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)ccc3n(C)c12.
What is the InChIKey of [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 4-benzhydrylpiperazine-1-carboxylate?
The InChIKey is HUENBSDKUGFZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N6O3/c1-27-31-17-18-41-36(39(47)42-19-20-43(2)3)33(31)26-34-32-25-30(15-16-35(32)44(4)37(27)34)49-40(48)46-23-21-45(22-24-46)38(28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-18,25-26,38H,19-24H2,1-4H3,(H,42,47).
What are the key properties of [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 4-benzhydrylpiperazine-1-carboxylate?
[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 4-benzhydrylpiperazine-1-carboxylate has a molecular weight of 654.82 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 4-benzhydrylpiperazine-1-carboxylate is sourced from PubChem (CID 10580160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).