N-tert-butyl-4-[13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide

C29H36ClN7O3S — CID 71121479

About N-tert-butyl-4-[13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide

N-tert-butyl-4-[13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide (PubChem CID 71121479) has the molecular formula C29H36ClN7O3S and a molecular weight of 598.17 g/mol. Its IUPAC name is N-tert-butyl-4-[13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-4-[13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide
• PubChem CID: 71121479
• Molecular Formula: C29H36ClN7O3S
• Molecular Weight: 598.17 g/mol
• Exact Mass: 597.23
• IUPAC Name: N-tert-butyl-4-[13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide
• SMILES: Cn1cncc1C(NS(C)(=O)=O)C1=Cc2cccnc2C(N2CCN(C(=O)NC(C)(C)C)CC2)c2ccc(Cl)cc21
• InChI: InChI=1S/C29H36ClN7O3S/c1-29(2,3)33-28(38)37-13-11-36(12-14-37)27-21-9-8-20(30)16-22(21)23(15-19-7-6-10-32-25(19)27)26(34-41(5,39)40)24-17-31-18-35(24)4/h6-10,15-18,26-27,34H,11-14H2,1-5H3,(H,33,38)
• InChIKey: IKKYZMGVXTYFCX-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.17
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide?

The IUPAC name of N-tert-butyl-4-[13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide (CID 71121479) is N-tert-butyl-4-[13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide.

What is the SMILES notation for N-tert-butyl-4-[13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide?

The canonical SMILES for N-tert-butyl-4-[13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide is Cn1cncc1C(NS(C)(=O)=O)C1=Cc2cccnc2C(N2CCN(C(=O)NC(C)(C)C)CC2)c2ccc(Cl)cc21.

What is the InChIKey of N-tert-butyl-4-[13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide?

The InChIKey is IKKYZMGVXTYFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN7O3S/c1-29(2,3)33-28(38)37-13-11-36(12-14-37)27-21-9-8-20(30)16-22(21)23(15-19-7-6-10-32-25(19)27)26(34-41(5,39)40)24-17-31-18-35(24)4/h6-10,15-18,26-27,34H,11-14H2,1-5H3,(H,33,38).

What are the key properties of N-tert-butyl-4-[13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide?

N-tert-butyl-4-[13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide has a molecular weight of 598.17 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-4-[13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 71121479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).