ethyl 3-(2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carbonyl)-1,3-diazinane-1-carboxylate

C24H32N4O3 — CID 143647961

IUPACethyl 3-(2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carbonyl)-1,3-diazinane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)c2ccc3[nH]c4c(c3c2)CN(C2CCCC2)CC4)C1
InChIInChI=1S/C24H32N4O3/c1-2-31-24(30)28-12-5-11-27(16-28)23(29)17-8-9-21-19(14-17)20-15-26(13-10-22(20)25-21)18-6-3-4-7-18/h8-9,14,18,25H,2-7,10-13,15-16H2,1H3
InChIKeyUYJACZMDIOAYTQ-UHFFFAOYSA-N
MW424.55 g/mol
LogP3.73
Rot. Bonds3

About ethyl 3-(2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carbonyl)-1,3-diazinane-1-carboxylate

ethyl 3-(2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carbonyl)-1,3-diazinane-1-carboxylate (PubChem CID 143647961) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is ethyl 3-(2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carbonyl)-1,3-diazinane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carbonyl)-1,3-diazinane-1-carboxylate
PubChem CID143647961
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Nameethyl 3-(2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carbonyl)-1,3-diazinane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)c2ccc3[nH]c4c(c3c2)CN(C2CCCC2)CC4)C1
InChIInChI=1S/C24H32N4O3/c1-2-31-24(30)28-12-5-11-27(16-28)23(29)17-8-9-21-19(14-17)20-15-26(13-10-22(20)25-21)18-6-3-4-7-18/h8-9,14,18,25H,2-7,10-13,15-16H2,1H3
InChIKeyUYJACZMDIOAYTQ-UHFFFAOYSA-N
XLogP3.73
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carbonyl)-1,3-diazinane-1-carboxylate?
The IUPAC name of ethyl 3-(2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carbonyl)-1,3-diazinane-1-carboxylate (CID 143647961) is ethyl 3-(2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carbonyl)-1,3-diazinane-1-carboxylate.
What is the SMILES notation for ethyl 3-(2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carbonyl)-1,3-diazinane-1-carboxylate?
The canonical SMILES for ethyl 3-(2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carbonyl)-1,3-diazinane-1-carboxylate is CCOC(=O)N1CCCN(C(=O)c2ccc3[nH]c4c(c3c2)CN(C2CCCC2)CC4)C1.
What is the InChIKey of ethyl 3-(2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carbonyl)-1,3-diazinane-1-carboxylate?
The InChIKey is UYJACZMDIOAYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-2-31-24(30)28-12-5-11-27(16-28)23(29)17-8-9-21-19(14-17)20-15-26(13-10-22(20)25-21)18-6-3-4-7-18/h8-9,14,18,25H,2-7,10-13,15-16H2,1H3.
What are the key properties of ethyl 3-(2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carbonyl)-1,3-diazinane-1-carboxylate?
ethyl 3-(2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carbonyl)-1,3-diazinane-1-carboxylate has a molecular weight of 424.55 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carbonyl)-1,3-diazinane-1-carboxylate is sourced from PubChem (CID 143647961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).