[4-[2-carbamoyl-5-(2-methoxy-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] 2-aminoacetate

C30H36N4O5 — CID 51037776

IUPAC[4-[2-carbamoyl-5-(2-methoxy-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] 2-aminoacetate
SMILESCOc1ccc2c(c1)c(-c1ccc(C(N)=O)c(NC3CCC(OC(=O)CN)CC3)c1)c1n2C(=O)CC(C)(C)C1
InChIInChI=1S/C30H36N4O5/c1-30(2)14-25-28(22-13-20(38-3)9-11-24(22)34(25)26(35)15-30)17-4-10-21(29(32)37)23(12-17)33-18-5-7-19(8-6-18)39-27(36)16-31/h4,9-13,18-19,33H,5-8,14-16,31H2,1-3H3,(H2,32,37)
InChIKeyWGEKZKBSRUWXOP-UHFFFAOYSA-N
MW532.64 g/mol
LogP4.25
Rot. Bonds7

About [4-[2-carbamoyl-5-(2-methoxy-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] 2-aminoacetate

[4-[2-carbamoyl-5-(2-methoxy-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] 2-aminoacetate (PubChem CID 51037776) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is [4-[2-carbamoyl-5-(2-methoxy-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] 2-aminoacetate.

Molecular Properties

Compound Name[4-[2-carbamoyl-5-(2-methoxy-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] 2-aminoacetate
PubChem CID51037776
Molecular FormulaC30H36N4O5
Molecular Weight532.64 g/mol
Exact Mass532.27
IUPAC Name[4-[2-carbamoyl-5-(2-methoxy-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] 2-aminoacetate
SMILESCOc1ccc2c(c1)c(-c1ccc(C(N)=O)c(NC3CCC(OC(=O)CN)CC3)c1)c1n2C(=O)CC(C)(C)C1
InChIInChI=1S/C30H36N4O5/c1-30(2)14-25-28(22-13-20(38-3)9-11-24(22)34(25)26(35)15-30)17-4-10-21(29(32)37)23(12-17)33-18-5-7-19(8-6-18)39-27(36)16-31/h4,9-13,18-19,33H,5-8,14-16,31H2,1-3H3,(H2,32,37)
InChIKeyWGEKZKBSRUWXOP-UHFFFAOYSA-N
XLogP4.25
TPSA138.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [4-[2-carbamoyl-5-(2-methoxy-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] 2-aminoacetate with MolForge

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Related Compounds

[4-[2-carbamoyl-5-(8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] N-(2-morpholin-4-ylethyl)carbamate
CID 66562098
[4-[2-carbamoyl-5-[2,3-di(ethylidene)-7,7-dimethyl-5-oxo-6,8-dihydroindolizin-1-yl]anilino]cyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123988911
[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate
CID 11854436
[4-[2-carbamoyl-5-(8,8-diethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] N-(2-pyrrolidin-1-ylethyl)carbamate
CID 66562824
[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl] 2-aminoacetate;yttrium
CID 58964147
[4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-aminopropanoate
CID 24821143
4-[2,2-dimethyl-4-oxo-6-(trifluoromethyl)-1,3-dihydrocarbazol-9-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide
CID 154242873
4-(2-butyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-10-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide
CID 66563220
[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-acetyloxypentanoate
CID 123194159
[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] acetate
CID 66952698
2-[[4-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]amino]-4-(8-fluoro-3,3-dimethyl-1,1-dioxo-2,4-dihydrothiazino[2,3-a]indol-5-yl)benzamide
CID 51035482
[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 5-methyl-5-methylsulfanylhexanoate
CID 158664802

Frequently Asked Questions

What is the IUPAC name of [4-[2-carbamoyl-5-(2-methoxy-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] 2-aminoacetate?
The IUPAC name of [4-[2-carbamoyl-5-(2-methoxy-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] 2-aminoacetate (CID 51037776) is [4-[2-carbamoyl-5-(2-methoxy-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] 2-aminoacetate.
What is the SMILES notation for [4-[2-carbamoyl-5-(2-methoxy-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] 2-aminoacetate?
The canonical SMILES for [4-[2-carbamoyl-5-(2-methoxy-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] 2-aminoacetate is COc1ccc2c(c1)c(-c1ccc(C(N)=O)c(NC3CCC(OC(=O)CN)CC3)c1)c1n2C(=O)CC(C)(C)C1.
What is the InChIKey of [4-[2-carbamoyl-5-(2-methoxy-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] 2-aminoacetate?
The InChIKey is WGEKZKBSRUWXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-30(2)14-25-28(22-13-20(38-3)9-11-24(22)34(25)26(35)15-30)17-4-10-21(29(32)37)23(12-17)33-18-5-7-19(8-6-18)39-27(36)16-31/h4,9-13,18-19,33H,5-8,14-16,31H2,1-3H3,(H2,32,37).
What are the key properties of [4-[2-carbamoyl-5-(2-methoxy-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] 2-aminoacetate?
[4-[2-carbamoyl-5-(2-methoxy-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] 2-aminoacetate has a molecular weight of 532.64 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-carbamoyl-5-(2-methoxy-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] 2-aminoacetate is sourced from PubChem (CID 51037776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).