tert-butyl 8-(3-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(3-methylpiperidin-1-yl)-(5-prop-2-enyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone

C47H62N6O4 — CID 158633444

IUPACtert-butyl 8-(3-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(3-methylpiperidin-1-yl)-(5-prop-2-enyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone
SMILESC=CCn1c2c(c3cc(C(=O)N4CCCC(C)C4)ccc31)CN(C(=O)OC(C)(C)C)CC2.C=CCn1c2c(c3cc(C(=O)N4CCCC(C)C4)ccc31)CNCC2
InChIInChI=1S/C26H35N3O3.C21H27N3O/c1-6-12-29-22-10-9-19(24(30)27-13-7-8-18(2)16-27)15-20(22)21-17-28(14-11-23(21)29)25(31)32-26(3,4)5;1-3-10-24-19-7-6-16(21(25)23-11-4-5-15(2)14-23)12-17(19)18-13-22-9-8-20(18)24/h6,9-10,15,18H,1,7-8,11-14,16-17H2,2-5H3;3,6-7,12,15,22H,1,4-5,8-11,13-14H2,2H3
InChIKeyHZLYAMFLOFGPPA-UHFFFAOYSA-N
MW775.05 g/mol
LogP8.34
Rot. Bonds6

About tert-butyl 8-(3-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(3-methylpiperidin-1-yl)-(5-prop-2-enyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone

tert-butyl 8-(3-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(3-methylpiperidin-1-yl)-(5-prop-2-enyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone (PubChem CID 158633444) has the molecular formula C47H62N6O4 and a molecular weight of 775.05 g/mol. Its IUPAC name is tert-butyl 8-(3-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(3-methylpiperidin-1-yl)-(5-prop-2-enyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone.

Molecular Properties

Compound Nametert-butyl 8-(3-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(3-methylpiperidin-1-yl)-(5-prop-2-enyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone
PubChem CID158633444
Molecular FormulaC47H62N6O4
Molecular Weight775.05 g/mol
Exact Mass774.48
IUPAC Nametert-butyl 8-(3-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(3-methylpiperidin-1-yl)-(5-prop-2-enyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone
SMILESC=CCn1c2c(c3cc(C(=O)N4CCCC(C)C4)ccc31)CN(C(=O)OC(C)(C)C)CC2.C=CCn1c2c(c3cc(C(=O)N4CCCC(C)C4)ccc31)CNCC2
InChIInChI=1S/C26H35N3O3.C21H27N3O/c1-6-12-29-22-10-9-19(24(30)27-13-7-8-18(2)16-27)15-20(22)21-17-28(14-11-23(21)29)25(31)32-26(3,4)5;1-3-10-24-19-7-6-16(21(25)23-11-4-5-15(2)14-23)12-17(19)18-13-22-9-8-20(18)24/h6,9-10,15,18H,1,7-8,11-14,16-17H2,2-5H3;3,6-7,12,15,22H,1,4-5,8-11,13-14H2,2H3
InChIKeyHZLYAMFLOFGPPA-UHFFFAOYSA-N
XLogP8.34
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.05
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(3-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(3-methylpiperidin-1-yl)-(5-prop-2-enyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone?
The IUPAC name of tert-butyl 8-(3-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(3-methylpiperidin-1-yl)-(5-prop-2-enyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone (CID 158633444) is tert-butyl 8-(3-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(3-methylpiperidin-1-yl)-(5-prop-2-enyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone.
What is the SMILES notation for tert-butyl 8-(3-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(3-methylpiperidin-1-yl)-(5-prop-2-enyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone?
The canonical SMILES for tert-butyl 8-(3-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(3-methylpiperidin-1-yl)-(5-prop-2-enyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone is C=CCn1c2c(c3cc(C(=O)N4CCCC(C)C4)ccc31)CN(C(=O)OC(C)(C)C)CC2.C=CCn1c2c(c3cc(C(=O)N4CCCC(C)C4)ccc31)CNCC2.
What is the InChIKey of tert-butyl 8-(3-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(3-methylpiperidin-1-yl)-(5-prop-2-enyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone?
The InChIKey is HZLYAMFLOFGPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3.C21H27N3O/c1-6-12-29-22-10-9-19(24(30)27-13-7-8-18(2)16-27)15-20(22)21-17-28(14-11-23(21)29)25(31)32-26(3,4)5;1-3-10-24-19-7-6-16(21(25)23-11-4-5-15(2)14-23)12-17(19)18-13-22-9-8-20(18)24/h6,9-10,15,18H,1,7-8,11-14,16-17H2,2-5H3;3,6-7,12,15,22H,1,4-5,8-11,13-14H2,2H3.
What are the key properties of tert-butyl 8-(3-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(3-methylpiperidin-1-yl)-(5-prop-2-enyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone?
tert-butyl 8-(3-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(3-methylpiperidin-1-yl)-(5-prop-2-enyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone has a molecular weight of 775.05 g/mol, XLogP of 8.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(3-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(3-methylpiperidin-1-yl)-(5-prop-2-enyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone is sourced from PubChem (CID 158633444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).