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

C35H40N4O2 — CID 22848024

IUPACbenzyl 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
SMILESCN1CC[C@@H]2c3cc(C4CCCN(C(=O)OCc5ccccc5)CCc5c4[nH]c4ccccc54)ccc3N(C)[C@@H]2C1
InChIInChI=1S/C35H40N4O2/c1-37-19-16-28-30-21-25(14-15-32(30)38(2)33(28)22-37)26-12-8-18-39(35(40)41-23-24-9-4-3-5-10-24)20-17-29-27-11-6-7-13-31(27)36-34(26)29/h3-7,9-11,13-15,21,26,28,33,36H,8,12,16-20,22-23H2,1-2H3/t26?,28-,33-/m1/s1
InChIKeyCSBSFFWVMMHLKZ-TZDLKDPFSA-N
MW548.73 g/mol
LogP6.51
Rot. Bonds3

About 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

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 (PubChem CID 22848024) has the molecular formula C35H40N4O2 and a molecular weight of 548.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID22848024
Molecular FormulaC35H40N4O2
Molecular Weight548.73 g/mol
Exact Mass548.32
IUPAC Namebenzyl 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
SMILESCN1CC[C@@H]2c3cc(C4CCCN(C(=O)OCc5ccccc5)CCc5c4[nH]c4ccccc54)ccc3N(C)[C@@H]2C1
InChIInChI=1S/C35H40N4O2/c1-37-19-16-28-30-21-25(14-15-32(30)38(2)33(28)22-37)26-12-8-18-39(35(40)41-23-24-9-4-3-5-10-24)20-17-29-27-11-6-7-13-31(27)36-34(26)29/h3-7,9-11,13-15,21,26,28,33,36H,8,12,16-20,22-23H2,1-2H3/t26?,28-,33-/m1/s1
InChIKeyCSBSFFWVMMHLKZ-TZDLKDPFSA-N
XLogP6.51
TPSA51.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
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-(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
benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 130472055

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CC[C@@H]2c3cc(C4CCCN(C(=O)OCc5ccccc5)CCc5c4[nH]c4ccccc54)ccc3N(C)[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is CSBSFFWVMMHLKZ-TZDLKDPFSA-N. The full InChI is InChI=1S/C35H40N4O2/c1-37-19-16-28-30-21-25(14-15-32(30)38(2)33(28)22-37)26-12-8-18-39(35(40)41-23-24-9-4-3-5-10-24)20-17-29-27-11-6-7-13-31(27)36-34(26)29/h3-7,9-11,13-15,21,26,28,33,36H,8,12,16-20,22-23H2,1-2H3/t26?,28-,33-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 548.73 g/mol, XLogP of 6.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22848024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).