tert-butyl N-[2-[(12-methyl-4-trimethylstannyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethyl]carbamate

C19H29N5O2SSn — CID 20824055

IUPACtert-butyl N-[2-[(12-methyl-4-trimethylstannyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethyl]carbamate
SMILESCc1cnc2c(NCCNC(=O)OC(C)(C)C)nc3cc([Sn](C)(C)C)sc3n12
InChIInChI=1S/C16H20N5O2S.3CH3.Sn/c1-10-9-19-13-12(20-11-5-8-24-14(11)21(10)13)17-6-7-18-15(22)23-16(2,3)4;;;;/h5,9H,6-7H2,1-4H3,(H,17,20)(H,18,22);3*1H3;
InChIKeyBGBJGXRGCUWUDA-UHFFFAOYSA-N
MW510.25 g/mol
LogP3.73
Rot. Bonds5

About tert-butyl N-[2-[(12-methyl-4-trimethylstannyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethyl]carbamate

tert-butyl N-[2-[(12-methyl-4-trimethylstannyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethyl]carbamate (PubChem CID 20824055) has the molecular formula C19H29N5O2SSn and a molecular weight of 510.25 g/mol. Its IUPAC name is tert-butyl N-[2-[(12-methyl-4-trimethylstannyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(12-methyl-4-trimethylstannyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethyl]carbamate
PubChem CID20824055
Molecular FormulaC19H29N5O2SSn
Molecular Weight510.25 g/mol
Exact Mass511.11
IUPAC Nametert-butyl N-[2-[(12-methyl-4-trimethylstannyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethyl]carbamate
SMILESCc1cnc2c(NCCNC(=O)OC(C)(C)C)nc3cc([Sn](C)(C)C)sc3n12
InChIInChI=1S/C16H20N5O2S.3CH3.Sn/c1-10-9-19-13-12(20-11-5-8-24-14(11)21(10)13)17-6-7-18-15(22)23-16(2,3)4;;;;/h5,9H,6-7H2,1-4H3,(H,17,20)(H,18,22);3*1H3;
InChIKeyBGBJGXRGCUWUDA-UHFFFAOYSA-N
XLogP3.73
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.25
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[(12-methyl-4-trimethylstannyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(12-methyl-4-trimethylstannyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(12-methyl-4-trimethylstannyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethyl]carbamate (CID 20824055) is tert-butyl N-[2-[(12-methyl-4-trimethylstannyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(12-methyl-4-trimethylstannyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(12-methyl-4-trimethylstannyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethyl]carbamate is Cc1cnc2c(NCCNC(=O)OC(C)(C)C)nc3cc([Sn](C)(C)C)sc3n12.
What is the InChIKey of tert-butyl N-[2-[(12-methyl-4-trimethylstannyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethyl]carbamate?
The InChIKey is BGBJGXRGCUWUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N5O2S.3CH3.Sn/c1-10-9-19-13-12(20-11-5-8-24-14(11)21(10)13)17-6-7-18-15(22)23-16(2,3)4;;;;/h5,9H,6-7H2,1-4H3,(H,17,20)(H,18,22);3*1H3;.
What are the key properties of tert-butyl N-[2-[(12-methyl-4-trimethylstannyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethyl]carbamate?
tert-butyl N-[2-[(12-methyl-4-trimethylstannyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethyl]carbamate has a molecular weight of 510.25 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(12-methyl-4-trimethylstannyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethyl]carbamate is sourced from PubChem (CID 20824055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).