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

C22H37N5O3 — CID 175661281

IUPACtert-butyl 4-[(9-methyl-10-oxo-1,5,9,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-yl)methyl]piperidine-1-carboxylate
SMILESCN1CC(CC2CCN(C(=O)OC(C)(C)C)CC2)CNCCCn2nccc2C1=O
InChIInChI=1S/C22H37N5O3/c1-22(2,3)30-21(29)26-12-7-17(8-13-26)14-18-15-23-9-5-11-27-19(6-10-24-27)20(28)25(4)16-18/h6,10,17-18,23H,5,7-9,11-16H2,1-4H3
InChIKeyNCYRCWMNKHUOLU-UHFFFAOYSA-N
MW419.57 g/mol
LogP2.60
Rot. Bonds2

About 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

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 (PubChem CID 175661281) has the molecular formula C22H37N5O3 and a molecular weight of 419.57 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)methyl]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)methyl]piperidine-1-carboxylate
PubChem CID175661281
Molecular FormulaC22H37N5O3
Molecular Weight419.57 g/mol
Exact Mass419.29
IUPAC Nametert-butyl 4-[(9-methyl-10-oxo-1,5,9,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-yl)methyl]piperidine-1-carboxylate
SMILESCN1CC(CC2CCN(C(=O)OC(C)(C)C)CC2)CNCCCn2nccc2C1=O
InChIInChI=1S/C22H37N5O3/c1-22(2,3)30-21(29)26-12-7-17(8-13-26)14-18-15-23-9-5-11-27-19(6-10-24-27)20(28)25(4)16-18/h6,10,17-18,23H,5,7-9,11-16H2,1-4H3
InChIKeyNCYRCWMNKHUOLU-UHFFFAOYSA-N
XLogP2.60
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 52.60
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)methyl]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)piperidine-1-carboxylate
CID 175662346
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 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)methyl]piperidine-1-carboxylate
CID 175662580
tert-butyl 4-[(piperidin-3-ylamino)methyl]piperidine-1-carboxylate
CID 107241583
tert-butyl 3-(cyclopropylmethyl)pyrrolidine-1-carboxylate
CID 167732516
tert-butyl 4-[2-[(3R)-2-oxopiperidin-3-yl]ethyl]piperidine-1-carboxylate
CID 10335583
tert-butyl 4-[(3S)-piperidin-3-yl]piperidine-1-carboxylate
CID 96536723
tert-butyl 3-phenylpyrrolidine-1-carboxylate;ethane;3-phenylpyrrolidine
CID 158730195
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 4-[(pyrrolidin-3-ylamino)methyl]piperidine-1-carboxylate
CID 107241625
tert-butyl 4-[2-(5-methyl-2-oxoimidazolidin-1-yl)ethyl]piperidine-1-carboxylate
CID 67714075
tert-butyl 4-[(2,3-dioxopiperazin-1-yl)methyl]piperidine-1-carboxylate
CID 83290488

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)methyl]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)methyl]piperidine-1-carboxylate (CID 175661281) is 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.
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)methyl]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)methyl]piperidine-1-carboxylate is CN1CC(CC2CCN(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)methyl]piperidine-1-carboxylate?
The InChIKey is NCYRCWMNKHUOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O3/c1-22(2,3)30-21(29)26-12-7-17(8-13-26)14-18-15-23-9-5-11-27-19(6-10-24-27)20(28)25(4)16-18/h6,10,17-18,23H,5,7-9,11-16H2,1-4H3.
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)methyl]piperidine-1-carboxylate?
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 has a molecular weight of 419.57 g/mol, XLogP of 2.60, 2 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)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 175661281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).