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

C37H44N4O2 — CID 19789764

IUPACbenzyl 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
SMILESCCC1C2C(CCN1C)c1cc(C3CCCN(C(=O)OCc4ccccc4)CCc4c3[nH]c3ccccc43)ccc1N2C
InChIInChI=1S/C37H44N4O2/c1-4-33-36-30(18-21-39(33)2)31-23-26(16-17-34(31)40(36)3)27-14-10-20-41(37(42)43-24-25-11-6-5-7-12-25)22-19-29-28-13-8-9-15-32(28)38-35(27)29/h5-9,11-13,15-17,23,27,30,33,36,38H,4,10,14,18-22,24H2,1-3H3
InChIKeyVVEXGXCDDOVMRV-UHFFFAOYSA-N
MW576.79 g/mol
LogP7.29
Rot. Bonds4

About 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

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 (PubChem CID 19789764) has the molecular formula C37H44N4O2 and a molecular weight of 576.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID19789764
Molecular FormulaC37H44N4O2
Molecular Weight576.79 g/mol
Exact Mass576.35
IUPAC Namebenzyl 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
SMILESCCC1C2C(CCN1C)c1cc(C3CCCN(C(=O)OCc4ccccc4)CCc4c3[nH]c3ccccc43)ccc1N2C
InChIInChI=1S/C37H44N4O2/c1-4-33-36-30(18-21-39(33)2)31-23-26(16-17-34(31)40(36)3)27-14-10-20-41(37(42)43-24-25-11-6-5-7-12-25)22-19-29-28-13-8-9-15-32(28)38-35(27)29/h5-9,11-13,15-17,23,27,30,33,36,38H,4,10,14,18-22,24H2,1-3H3
InChIKeyVVEXGXCDDOVMRV-UHFFFAOYSA-N
XLogP7.29
TPSA51.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.79
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1C2C(CCN1C)c1cc(C3CCCN(C(=O)OCc4ccccc4)CCc4c3[nH]c3ccccc43)ccc1N2C.
What is the InChIKey of 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?
The InChIKey is VVEXGXCDDOVMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O2/c1-4-33-36-30(18-21-39(33)2)31-23-26(16-17-34(31)40(36)3)27-14-10-20-41(37(42)43-24-25-11-6-5-7-12-25)22-19-29-28-13-8-9-15-32(28)38-35(27)29/h5-9,11-13,15-17,23,27,30,33,36,38H,4,10,14,18-22,24H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 576.79 g/mol, XLogP of 7.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19789764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).