benzyl 7-(6-chloro-5-ethyl-2-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-8-yl)-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate

C36H41ClN4O2 — CID 19789766

IUPACbenzyl 7-(6-chloro-5-ethyl-2-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-8-yl)-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate
SMILESCCN1c2c(Cl)cc(C3CCCN(C(=O)OCc4ccccc4)CCc4c3[nH]c3ccccc43)cc2C2CN(C)CCC21
InChIInChI=1S/C36H41ClN4O2/c1-3-41-33-16-18-39(2)22-30(33)29-20-25(21-31(37)35(29)41)26-13-9-17-40(36(42)43-23-24-10-5-4-6-11-24)19-15-28-27-12-7-8-14-32(27)38-34(26)28/h4-8,10-12,14,20-21,26,30,33,38H,3,9,13,15-19,22-23H2,1-2H3
InChIKeyFOHHKRUCENZKNX-UHFFFAOYSA-N
MW597.20 g/mol
LogP7.56
Rot. Bonds4

About benzyl 7-(6-chloro-5-ethyl-2-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-8-yl)-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate

benzyl 7-(6-chloro-5-ethyl-2-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-8-yl)-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate (PubChem CID 19789766) has the molecular formula C36H41ClN4O2 and a molecular weight of 597.20 g/mol. Its IUPAC name is benzyl 7-(6-chloro-5-ethyl-2-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-8-yl)-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(6-chloro-5-ethyl-2-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-8-yl)-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate
PubChem CID19789766
Molecular FormulaC36H41ClN4O2
Molecular Weight597.20 g/mol
Exact Mass596.29
IUPAC Namebenzyl 7-(6-chloro-5-ethyl-2-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-8-yl)-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate
SMILESCCN1c2c(Cl)cc(C3CCCN(C(=O)OCc4ccccc4)CCc4c3[nH]c3ccccc43)cc2C2CN(C)CCC21
InChIInChI=1S/C36H41ClN4O2/c1-3-41-33-16-18-39(2)22-30(33)29-20-25(21-31(37)35(29)41)26-13-9-17-40(36(42)43-23-24-10-5-4-6-11-24)19-15-28-27-12-7-8-14-32(27)38-34(26)28/h4-8,10-12,14,20-21,26,30,33,38H,3,9,13,15-19,22-23H2,1-2H3
InChIKeyFOHHKRUCENZKNX-UHFFFAOYSA-N
XLogP7.56
TPSA51.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.20
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 7-(6-chloro-5-ethyl-2-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-8-yl)-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate with MolForge

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Related Compounds

benzyl 7-[(4aR,9aS)-2,9-dimethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl]-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate
CID 22848024
benzyl 7-(1-ethyl-2,9-dimethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate
CID 19789764
ethyl 2-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraene-7-carboxylate
CID 19789774
methane;methanol;1-(2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraen-11-yl)ethanone
CID 145393586
benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-12-carboxylate;benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;methane
CID 163920242
benzyl 4-(dimethylamino)azepane-1-carboxylate
CID 59598099
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl 3-(2-methylpropanoyloxy)piperidine-1-carboxylate
CID 174760460
benzyl 2-hydroxy-5-(2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate
CID 141404371
benzyl (4R)-4-methylsulfonyloxyazepane-1-carboxylate
CID 59142667
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl piperidine-1-carboxylate
CID 158057698

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(6-chloro-5-ethyl-2-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-8-yl)-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate?
The IUPAC name of benzyl 7-(6-chloro-5-ethyl-2-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-8-yl)-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate (CID 19789766) is benzyl 7-(6-chloro-5-ethyl-2-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-8-yl)-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate.
What is the SMILES notation for benzyl 7-(6-chloro-5-ethyl-2-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-8-yl)-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate?
The canonical SMILES for benzyl 7-(6-chloro-5-ethyl-2-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-8-yl)-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate is CCN1c2c(Cl)cc(C3CCCN(C(=O)OCc4ccccc4)CCc4c3[nH]c3ccccc43)cc2C2CN(C)CCC21.
What is the InChIKey of benzyl 7-(6-chloro-5-ethyl-2-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-8-yl)-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate?
The InChIKey is FOHHKRUCENZKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClN4O2/c1-3-41-33-16-18-39(2)22-30(33)29-20-25(21-31(37)35(29)41)26-13-9-17-40(36(42)43-23-24-10-5-4-6-11-24)19-15-28-27-12-7-8-14-32(27)38-34(26)28/h4-8,10-12,14,20-21,26,30,33,38H,3,9,13,15-19,22-23H2,1-2H3.
What are the key properties of benzyl 7-(6-chloro-5-ethyl-2-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-8-yl)-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate?
benzyl 7-(6-chloro-5-ethyl-2-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-8-yl)-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate has a molecular weight of 597.20 g/mol, XLogP of 7.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(6-chloro-5-ethyl-2-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-8-yl)-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate is sourced from PubChem (CID 19789766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).