tert-butyl piperazine-1-carboxylate;[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methyl]urea

C29H38ClN7O3 — CID 142278042

About tert-butyl piperazine-1-carboxylate;[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methyl]urea

tert-butyl piperazine-1-carboxylate;[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methyl]urea (PubChem CID 142278042) has the molecular formula C29H38ClN7O3 and a molecular weight of 568.12 g/mol. Its IUPAC name is tert-butyl piperazine-1-carboxylate;[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methyl]urea.

Molecular Properties

• Compound Name: tert-butyl piperazine-1-carboxylate;[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methyl]urea
• PubChem CID: 142278042
• Molecular Formula: C29H38ClN7O3
• Molecular Weight: 568.12 g/mol
• Exact Mass: 567.27
• IUPAC Name: tert-butyl piperazine-1-carboxylate;[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methyl]urea
• SMILES: CC(C)(C)OC(=O)N1CCNCC1.Cn1cncc1C(NC(N)=O)C1=CC2=CC=CNC2Cc2ccc(Cl)cc21
• InChI: InChI=1S/C20H20ClN5O.C9H18N2O2/c1-26-11-23-10-18(26)19(25-20(22)27)16-7-13-3-2-6-24-17(13)8-12-4-5-14(21)9-15(12)16;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h2-7,9-11,17,19,24H,8H2,1H3,(H3,22,25,27);10H,4-7H2,1-3H3
• InChIKey: BKRLXUHMRCIUFD-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 126.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.12
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl piperazine-1-carboxylate;[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methyl]urea?

The IUPAC name of tert-butyl piperazine-1-carboxylate;[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methyl]urea (CID 142278042) is tert-butyl piperazine-1-carboxylate;[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methyl]urea.

What is the SMILES notation for tert-butyl piperazine-1-carboxylate;[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methyl]urea?

The canonical SMILES for tert-butyl piperazine-1-carboxylate;[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methyl]urea is CC(C)(C)OC(=O)N1CCNCC1.Cn1cncc1C(NC(N)=O)C1=CC2=CC=CNC2Cc2ccc(Cl)cc21.

What is the InChIKey of tert-butyl piperazine-1-carboxylate;[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methyl]urea?

The InChIKey is BKRLXUHMRCIUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O.C9H18N2O2/c1-26-11-23-10-18(26)19(25-20(22)27)16-7-13-3-2-6-24-17(13)8-12-4-5-14(21)9-15(12)16;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h2-7,9-11,17,19,24H,8H2,1H3,(H3,22,25,27);10H,4-7H2,1-3H3.

What are the key properties of tert-butyl piperazine-1-carboxylate;[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methyl]urea?

tert-butyl piperazine-1-carboxylate;[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methyl]urea has a molecular weight of 568.12 g/mol, XLogP of 3.66, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl piperazine-1-carboxylate;[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methyl]urea is sourced from PubChem (CID 142278042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).