4-[8-carbamoyl-6-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-8a,9-dihydro-4bH-carbazol-2-yl]piperazine-1-carboxylic acid

C30H34ClN5O5 — CID 70876171

IUPAC4-[8-carbamoyl-6-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-8a,9-dihydro-4bH-carbazol-2-yl]piperazine-1-carboxylic acid
SMILESNC(=O)C1=CC(c2ccc(OCCN3CCOCC3)c(Cl)c2)=CC2c3ccc(N4CCN(C(=O)O)CC4)cc3NC12
InChIInChI=1S/C30H34ClN5O5/c31-25-17-19(1-4-27(25)41-14-11-34-9-12-40-13-10-34)20-15-23-22-3-2-21(35-5-7-36(8-6-35)30(38)39)18-26(22)33-28(23)24(16-20)29(32)37/h1-4,15-18,23,28,33H,5-14H2,(H2,32,37)(H,38,39)
InChIKeyWFEREJPSOCLYMC-UHFFFAOYSA-N
MW580.09 g/mol
LogP3.24
Rot. Bonds7

About 4-[8-carbamoyl-6-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-8a,9-dihydro-4bH-carbazol-2-yl]piperazine-1-carboxylic acid

4-[8-carbamoyl-6-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-8a,9-dihydro-4bH-carbazol-2-yl]piperazine-1-carboxylic acid (PubChem CID 70876171) has the molecular formula C30H34ClN5O5 and a molecular weight of 580.09 g/mol. Its IUPAC name is 4-[8-carbamoyl-6-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-8a,9-dihydro-4bH-carbazol-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[8-carbamoyl-6-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-8a,9-dihydro-4bH-carbazol-2-yl]piperazine-1-carboxylic acid
PubChem CID70876171
Molecular FormulaC30H34ClN5O5
Molecular Weight580.09 g/mol
Exact Mass579.22
IUPAC Name4-[8-carbamoyl-6-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-8a,9-dihydro-4bH-carbazol-2-yl]piperazine-1-carboxylic acid
SMILESNC(=O)C1=CC(c2ccc(OCCN3CCOCC3)c(Cl)c2)=CC2c3ccc(N4CCN(C(=O)O)CC4)cc3NC12
InChIInChI=1S/C30H34ClN5O5/c31-25-17-19(1-4-27(25)41-14-11-34-9-12-40-13-10-34)20-15-23-22-3-2-21(35-5-7-36(8-6-35)30(38)39)18-26(22)33-28(23)24(16-20)29(32)37/h1-4,15-18,23,28,33H,5-14H2,(H2,32,37)(H,38,39)
InChIKeyWFEREJPSOCLYMC-UHFFFAOYSA-N
XLogP3.24
TPSA120.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.09
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[8-carbamoyl-6-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylic acid
CID 66605357
3-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-7-(4-methylpiperazin-1-yl)-9H-carbazole-1-carboxamide
CID 66604336
2-[3-chloro-4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66604492
2-[3-chloro-4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66604772
methyl 4-[2-[4-(4-carbamoyl-7-morpholin-4-yl-5H-pyrido[3,2-b]indol-2-yl)-2-chlorophenoxy]ethyl]piperazine-1-carboxylate
CID 66614365
2-[3-chloro-4-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]phenyl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66604896
CID 89054149
CID 89054149
4-(2-morpholin-4-ylethoxy)-2-phenylpyridine-3-carboxamide
CID 175950070
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 25129399
3-fluoro-4-(2-morpholin-4-ylethoxy)benzamide
CID 22318780
cesium;2,6-dichloro-3-(2-morpholin-4-ylethoxy)benzoic acid;hydride
CID 173253218
1-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-methylpyrrolidin-3-amine
CID 120909283

Frequently Asked Questions

What is the IUPAC name of 4-[8-carbamoyl-6-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-8a,9-dihydro-4bH-carbazol-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[8-carbamoyl-6-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-8a,9-dihydro-4bH-carbazol-2-yl]piperazine-1-carboxylic acid (CID 70876171) is 4-[8-carbamoyl-6-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-8a,9-dihydro-4bH-carbazol-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[8-carbamoyl-6-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-8a,9-dihydro-4bH-carbazol-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[8-carbamoyl-6-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-8a,9-dihydro-4bH-carbazol-2-yl]piperazine-1-carboxylic acid is NC(=O)C1=CC(c2ccc(OCCN3CCOCC3)c(Cl)c2)=CC2c3ccc(N4CCN(C(=O)O)CC4)cc3NC12.
What is the InChIKey of 4-[8-carbamoyl-6-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-8a,9-dihydro-4bH-carbazol-2-yl]piperazine-1-carboxylic acid?
The InChIKey is WFEREJPSOCLYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O5/c31-25-17-19(1-4-27(25)41-14-11-34-9-12-40-13-10-34)20-15-23-22-3-2-21(35-5-7-36(8-6-35)30(38)39)18-26(22)33-28(23)24(16-20)29(32)37/h1-4,15-18,23,28,33H,5-14H2,(H2,32,37)(H,38,39).
What are the key properties of 4-[8-carbamoyl-6-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-8a,9-dihydro-4bH-carbazol-2-yl]piperazine-1-carboxylic acid?
4-[8-carbamoyl-6-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-8a,9-dihydro-4bH-carbazol-2-yl]piperazine-1-carboxylic acid has a molecular weight of 580.09 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-carbamoyl-6-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-8a,9-dihydro-4bH-carbazol-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 70876171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).