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

C31H40N4O3 — CID 10529877

IUPAC[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] nonanoate
SMILESCCCCCCCCC(=O)Oc1ccc2c(c1)c1cc3c(C(=O)NCCN(C)C)nccc3c(C)c1n2C
InChIInChI=1S/C31H40N4O3/c1-6-7-8-9-10-11-12-28(36)38-22-13-14-27-24(19-22)26-20-25-23(21(2)30(26)35(27)5)15-16-32-29(25)31(37)33-17-18-34(3)4/h13-16,19-20H,6-12,17-18H2,1-5H3,(H,33,37)
InChIKeyDKTOPUGJRNETQW-UHFFFAOYSA-N
MW516.69 g/mol
LogP6.14
Rot. Bonds12

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

[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] nonanoate (PubChem CID 10529877) has the molecular formula C31H40N4O3 and a molecular weight of 516.69 g/mol. Its IUPAC name is [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] nonanoate.

Molecular Properties

Compound Name[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] nonanoate
PubChem CID10529877
Molecular FormulaC31H40N4O3
Molecular Weight516.69 g/mol
Exact Mass516.31
IUPAC Name[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] nonanoate
SMILESCCCCCCCCC(=O)Oc1ccc2c(c1)c1cc3c(C(=O)NCCN(C)C)nccc3c(C)c1n2C
InChIInChI=1S/C31H40N4O3/c1-6-7-8-9-10-11-12-28(36)38-22-13-14-27-24(19-22)26-20-25-23(21(2)30(26)35(27)5)15-16-32-29(25)31(37)33-17-18-34(3)4/h13-16,19-20H,6-12,17-18H2,1-5H3,(H,33,37)
InChIKeyDKTOPUGJRNETQW-UHFFFAOYSA-N
XLogP6.14
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-Methoxy-2-methylellipticinium acetate
CID 362973
S-16020
CID 177330
3-(9-Methoxy-5,11-dimethylpyrido(4,3-b)carbazol-6-yl)propan-1-amine
CID 425818
YL48YW74QQ
CID 13074411
N-[2-(dimethylamino)ethyl]-9-hydroxy-5,6,10-trimethylpyrido[4,3-b]carbazole-1-carboxamide
CID 9908441
(6S)-6-benzyl-1-(1H-indol-6-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600573
6-(benzyloxy)-7-methyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1(9H)-one
CID 16739288
5-methoxy-N,N-bis(pyridin-2-ylmethyl)-1H-indole-2-carboxamide
CID 2809798
4-Ethyl-6-(naphthalen-1-ylmethoxy)-9H-beta-carboline-3-carboxylic acid ethyl ester
CID 10320152
5-[1-[2-(Dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-5-oxopentanoic acid
CID 3038508
1-[(2-Dimethylaminoethyl)aminocarbonyl]-5,6-dimethyl-9-(5-carboxypentanoyloxy)-6H-pyrido[4,3-b]carbazole
CID 9827468
N-[2-(dimethylamino)ethyl]-9-methoxy-5-methyl-6H-pyrido[4,3-b]carbazole-1-carboxamide
CID 9999601

Frequently Asked Questions

What is the IUPAC name of [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] nonanoate?
The IUPAC name of [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] nonanoate (CID 10529877) is [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] nonanoate.
What is the SMILES notation for [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] nonanoate?
The canonical SMILES for [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] nonanoate is CCCCCCCCC(=O)Oc1ccc2c(c1)c1cc3c(C(=O)NCCN(C)C)nccc3c(C)c1n2C.
What is the InChIKey of [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] nonanoate?
The InChIKey is DKTOPUGJRNETQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O3/c1-6-7-8-9-10-11-12-28(36)38-22-13-14-27-24(19-22)26-20-25-23(21(2)30(26)35(27)5)15-16-32-29(25)31(37)33-17-18-34(3)4/h13-16,19-20H,6-12,17-18H2,1-5H3,(H,33,37).
What are the key properties of [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] nonanoate?
[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] nonanoate has a molecular weight of 516.69 g/mol, XLogP of 6.14, 12 rotatable bonds, 1 hydrogen bond donors, and 6 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] nonanoate is sourced from PubChem (CID 10529877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).