tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethane;phenylhydrazine;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C49H75N7O5 — CID 158792055

IUPACtert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethane;phenylhydrazine;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCC.CC.CC.CC(C)(C)OC(=O)N1CCCC(=O)C1.CC(C)(C)OC(=O)N1CCc2c([nH]c3ccccc23)C1.NNc1ccccc1.c1ccc2c3c([nH]c2c1)CNCC3
InChIInChI=1S/C16H20N2O2.C11H12N2.C10H17NO3.C6H8N2.3C2H6/c1-16(2,3)20-15(19)18-9-8-12-11-6-4-5-7-13(11)17-14(12)10-18;1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;7-8-6-4-2-1-3-5-6;3*1-2/h4-7,17H,8-10H2,1-3H3;1-4,12-13H,5-7H2;4-7H2,1-3H3;1-5,8H,7H2;3*1-2H3
InChIKeyISKBCHQCVBNRBV-UHFFFAOYSA-N
MW842.18 g/mol
LogP10.91
Rot. Bonds1

About tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethane;phenylhydrazine;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethane;phenylhydrazine;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 158792055) has the molecular formula C49H75N7O5 and a molecular weight of 842.18 g/mol. Its IUPAC name is tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethane;phenylhydrazine;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Nametert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethane;phenylhydrazine;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID158792055
Molecular FormulaC49H75N7O5
Molecular Weight842.18 g/mol
Exact Mass841.58
IUPAC Nametert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethane;phenylhydrazine;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCC.CC.CC.CC(C)(C)OC(=O)N1CCCC(=O)C1.CC(C)(C)OC(=O)N1CCc2c([nH]c3ccccc23)C1.NNc1ccccc1.c1ccc2c3c([nH]c2c1)CNCC3
InChIInChI=1S/C16H20N2O2.C11H12N2.C10H17NO3.C6H8N2.3C2H6/c1-16(2,3)20-15(19)18-9-8-12-11-6-4-5-7-13(11)17-14(12)10-18;1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;7-8-6-4-2-1-3-5-6;3*1-2/h4-7,17H,8-10H2,1-3H3;1-4,12-13H,5-7H2;4-7H2,1-3H3;1-5,8H,7H2;3*1-2H3
InChIKeyISKBCHQCVBNRBV-UHFFFAOYSA-N
XLogP10.91
TPSA157.81 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.18
LogP ≤ 510.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethane;phenylhydrazine;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethane;phenylhydrazine;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 158792055) is tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethane;phenylhydrazine;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethane;phenylhydrazine;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethane;phenylhydrazine;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CC.CC.CC.CC(C)(C)OC(=O)N1CCCC(=O)C1.CC(C)(C)OC(=O)N1CCc2c([nH]c3ccccc23)C1.NNc1ccccc1.c1ccc2c3c([nH]c2c1)CNCC3.
What is the InChIKey of tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethane;phenylhydrazine;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is ISKBCHQCVBNRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2.C11H12N2.C10H17NO3.C6H8N2.3C2H6/c1-16(2,3)20-15(19)18-9-8-12-11-6-4-5-7-13(11)17-14(12)10-18;1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;7-8-6-4-2-1-3-5-6;3*1-2/h4-7,17H,8-10H2,1-3H3;1-4,12-13H,5-7H2;4-7H2,1-3H3;1-5,8H,7H2;3*1-2H3.
What are the key properties of tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethane;phenylhydrazine;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethane;phenylhydrazine;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 842.18 g/mol, XLogP of 10.91, 1 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethane;phenylhydrazine;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 158792055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).