tert-butyl 3-(5-benzylsulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-methylpiperidine-1-carboxylate

C26H31N5O4S — CID 151605668

IUPACtert-butyl 3-(5-benzylsulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-methylpiperidine-1-carboxylate
SMILESCC1CCN(C(=O)OC(C)(C)C)CC1c1ncc2cnc3c(ccn3S(=O)(=O)Cc3ccccc3)n12
InChIInChI=1S/C26H31N5O4S/c1-18-10-12-29(25(32)35-26(2,3)4)16-21(18)23-27-14-20-15-28-24-22(31(20)23)11-13-30(24)36(33,34)17-19-8-6-5-7-9-19/h5-9,11,13-15,18,21H,10,12,16-17H2,1-4H3
InChIKeyQLKJWNFEFIPVGV-UHFFFAOYSA-N
MW509.63 g/mol
LogP4.42
Rot. Bonds4

About tert-butyl 3-(5-benzylsulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-methylpiperidine-1-carboxylate

tert-butyl 3-(5-benzylsulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-methylpiperidine-1-carboxylate (PubChem CID 151605668) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is tert-butyl 3-(5-benzylsulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-benzylsulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-methylpiperidine-1-carboxylate
PubChem CID151605668
Molecular FormulaC26H31N5O4S
Molecular Weight509.63 g/mol
Exact Mass509.21
IUPAC Nametert-butyl 3-(5-benzylsulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-methylpiperidine-1-carboxylate
SMILESCC1CCN(C(=O)OC(C)(C)C)CC1c1ncc2cnc3c(ccn3S(=O)(=O)Cc3ccccc3)n12
InChIInChI=1S/C26H31N5O4S/c1-18-10-12-29(25(32)35-26(2,3)4)16-21(18)23-27-14-20-15-28-24-22(31(20)23)11-13-30(24)36(33,34)17-19-8-6-5-7-9-19/h5-9,11,13-15,18,21H,10,12,16-17H2,1-4H3
InChIKeyQLKJWNFEFIPVGV-UHFFFAOYSA-N
XLogP4.42
TPSA98.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-(5-benzylsulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-methylpiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3R,4R)-3-[[7-benzylsulfonyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidine-1-carboxylate
CID 156777157
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate
CID 129389302
tert-butyl (3R,4R)-3-hydroxy-4-(6-phenylmethoxy-3-pyridinyl)piperidine-1-carboxylate
CID 58298357
tert-butyl (3S)-3-[(5-phenylmethoxy-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 134579999
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124
tert-butyl (3R,4R)-3-hydroxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 52910991
tert-butyl 4-(3-benzylsulfonyloxypropyl)piperidine-1-carboxylate
CID 166066093
tert-butyl (3R,4R)-3-[[7-benzylsulfonyl-2-[(1-ethylpyrazol-4-yl)amino]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylate
CID 156777168
tert-butyl (2S)-2-(benzylsulfonylmethyl)morpholine-4-carboxylate
CID 141474930
tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylate
CID 138973947
tert-butyl 4-aminopiperidine-1-carboxylate;2-phenylethanol
CID 142239984

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-benzylsulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-benzylsulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-methylpiperidine-1-carboxylate (CID 151605668) is tert-butyl 3-(5-benzylsulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-benzylsulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-benzylsulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-methylpiperidine-1-carboxylate is CC1CCN(C(=O)OC(C)(C)C)CC1c1ncc2cnc3c(ccn3S(=O)(=O)Cc3ccccc3)n12.
What is the InChIKey of tert-butyl 3-(5-benzylsulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-methylpiperidine-1-carboxylate?
The InChIKey is QLKJWNFEFIPVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-18-10-12-29(25(32)35-26(2,3)4)16-21(18)23-27-14-20-15-28-24-22(31(20)23)11-13-30(24)36(33,34)17-19-8-6-5-7-9-19/h5-9,11,13-15,18,21H,10,12,16-17H2,1-4H3.
What are the key properties of tert-butyl 3-(5-benzylsulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-methylpiperidine-1-carboxylate?
tert-butyl 3-(5-benzylsulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-methylpiperidine-1-carboxylate has a molecular weight of 509.63 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-benzylsulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 151605668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).