tert-butyl piperazine-1-carboxylate;(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methanone

C28H32ClN5O3 — CID 142277998

About tert-butyl piperazine-1-carboxylate;(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methanone

tert-butyl piperazine-1-carboxylate;(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methanone (PubChem CID 142277998) has the molecular formula C28H32ClN5O3 and a molecular weight of 522.05 g/mol. Its IUPAC name is tert-butyl piperazine-1-carboxylate;(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methanone.

Molecular Properties

• Compound Name: tert-butyl piperazine-1-carboxylate;(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methanone
• PubChem CID: 142277998
• Molecular Formula: C28H32ClN5O3
• Molecular Weight: 522.05 g/mol
• Exact Mass: 521.22
• IUPAC Name: tert-butyl piperazine-1-carboxylate;(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methanone
• SMILES: CC(C)(C)OC(=O)N1CCNCC1.Cn1cncc1C(=O)C1=Cc2cccnc2Cc2ccc(Cl)cc21
• InChI: InChI=1S/C19H14ClN3O.C9H18N2O2/c1-23-11-21-10-18(23)19(24)16-7-13-3-2-6-22-17(13)8-12-4-5-14(20)9-15(12)16;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h2-7,9-11H,8H2,1H3;10H,4-7H2,1-3H3
• InChIKey: NPQDNQBUFANVMC-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.05
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
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),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methanone?

The IUPAC name of tert-butyl piperazine-1-carboxylate;(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methanone (CID 142277998) is tert-butyl piperazine-1-carboxylate;(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methanone.

What is the SMILES notation for tert-butyl piperazine-1-carboxylate;(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methanone?

The canonical SMILES for tert-butyl piperazine-1-carboxylate;(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methanone is CC(C)(C)OC(=O)N1CCNCC1.Cn1cncc1C(=O)C1=Cc2cccnc2Cc2ccc(Cl)cc21.

What is the InChIKey of tert-butyl piperazine-1-carboxylate;(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methanone?

The InChIKey is NPQDNQBUFANVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O.C9H18N2O2/c1-23-11-21-10-18(23)19(24)16-7-13-3-2-6-22-17(13)8-12-4-5-14(20)9-15(12)16;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h2-7,9-11H,8H2,1H3;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),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methanone?

tert-butyl piperazine-1-carboxylate;(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methanone has a molecular weight of 522.05 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 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),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methanone is sourced from PubChem (CID 142277998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).