tert-butyl 4-(9-methyl-10-oxo-1,5,9,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-yl)piperidine-1-carboxylate

C21H35N5O3 — CID 175662346

IUPACtert-butyl 4-(9-methyl-10-oxo-1,5,9,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-yl)piperidine-1-carboxylate
SMILESCN1CC(C2CCN(C(=O)OC(C)(C)C)CC2)CNCCCn2nccc2C1=O
InChIInChI=1S/C21H35N5O3/c1-21(2,3)29-20(28)25-12-7-16(8-13-25)17-14-22-9-5-11-26-18(6-10-23-26)19(27)24(4)15-17/h6,10,16-17,22H,5,7-9,11-15H2,1-4H3
InChIKeyLRKZUSASQVXTBE-UHFFFAOYSA-N
MW405.54 g/mol
LogP2.21
Rot. Bonds1

About tert-butyl 4-(9-methyl-10-oxo-1,5,9,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-yl)piperidine-1-carboxylate

tert-butyl 4-(9-methyl-10-oxo-1,5,9,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-yl)piperidine-1-carboxylate (PubChem CID 175662346) has the molecular formula C21H35N5O3 and a molecular weight of 405.54 g/mol. Its IUPAC name is tert-butyl 4-(9-methyl-10-oxo-1,5,9,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(9-methyl-10-oxo-1,5,9,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-yl)piperidine-1-carboxylate
PubChem CID175662346
Molecular FormulaC21H35N5O3
Molecular Weight405.54 g/mol
Exact Mass405.27
IUPAC Nametert-butyl 4-(9-methyl-10-oxo-1,5,9,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-yl)piperidine-1-carboxylate
SMILESCN1CC(C2CCN(C(=O)OC(C)(C)C)CC2)CNCCCn2nccc2C1=O
InChIInChI=1S/C21H35N5O3/c1-21(2,3)29-20(28)25-12-7-16(8-13-25)17-14-22-9-5-11-26-18(6-10-23-26)19(27)24(4)15-17/h6,10,16-17,22H,5,7-9,11-15H2,1-4H3
InChIKeyLRKZUSASQVXTBE-UHFFFAOYSA-N
XLogP2.21
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(9-methyl-10-oxo-1,5,9,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-yl)piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(9-methyl-10-oxo-1,5,9,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-yl)methyl]piperidine-1-carboxylate
CID 175661281
tert-butyl 4-[(3S)-piperidin-3-yl]piperidine-1-carboxylate
CID 96536723
tert-butyl 4-(15-methyl-16-oxo-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaen-13-yl)piperidine-1-carboxylate
CID 175661972
tert-butyl 4-(16-methyl-17-oxo-8,21-dioxa-12,16,22,23-tetrazatricyclo[18.2.1.02,7]tricosa-1(22),2,4,6,20(23)-pentaen-14-yl)piperidine-1-carboxylate
CID 175662487
tert-butyl (3S)-3-[(3R)-piperidin-3-yl]pyrrolidine-1-carboxylate
CID 97298298
tert-butyl 4-[(3S)-5-oxopyrrolidin-3-yl]piperidine-1-carboxylate
CID 97300200
tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;hydrochloride
CID 19349778
tert-butyl 4-[(16-methyl-17-oxo-8-oxa-12,16,20-triazatricyclo[16.3.1.02,7]docosa-1(22),2,4,6,18,20-hexaen-14-yl)methyl]piperidine-1-carboxylate
CID 175662405
tert-butyl (5aR,9aR)-3,4,5,5a,6,7,9,9a-octahydro-2H-pyrido[4,3-f][1,4]oxazepine-8-carboxylate
CID 124703831
tert-butyl 4-(10-methyl-11,15-dioxo-2-oxa-6,10,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl)piperidine-1-carboxylate
CID 175661022
tert-butyl 3-phenylpyrrolidine-1-carboxylate;ethane;3-phenylpyrrolidine
CID 158730195
tert-butyl 3-piperidin-3-yloxypyrrolidine-1-carboxylate
CID 126844367

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(9-methyl-10-oxo-1,5,9,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(9-methyl-10-oxo-1,5,9,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-yl)piperidine-1-carboxylate (CID 175662346) is tert-butyl 4-(9-methyl-10-oxo-1,5,9,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(9-methyl-10-oxo-1,5,9,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(9-methyl-10-oxo-1,5,9,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-yl)piperidine-1-carboxylate is CN1CC(C2CCN(C(=O)OC(C)(C)C)CC2)CNCCCn2nccc2C1=O.
What is the InChIKey of tert-butyl 4-(9-methyl-10-oxo-1,5,9,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-yl)piperidine-1-carboxylate?
The InChIKey is LRKZUSASQVXTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3/c1-21(2,3)29-20(28)25-12-7-16(8-13-25)17-14-22-9-5-11-26-18(6-10-23-26)19(27)24(4)15-17/h6,10,16-17,22H,5,7-9,11-15H2,1-4H3.
What are the key properties of tert-butyl 4-(9-methyl-10-oxo-1,5,9,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-yl)piperidine-1-carboxylate?
tert-butyl 4-(9-methyl-10-oxo-1,5,9,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-yl)piperidine-1-carboxylate has a molecular weight of 405.54 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(9-methyl-10-oxo-1,5,9,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-yl)piperidine-1-carboxylate is sourced from PubChem (CID 175662346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).