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

C29H36ClN7O3S — CID 10326204

IUPAC1-tert-butyl-3-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]urea
SMILESCn1cncc1C(NC(=O)NC(C)(C)C)C1=Cc2cccnc2[C@@H](N2CCN(S(C)(=O)=O)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C29H36ClN7O3S/c1-29(2,3)34-28(38)33-26(24-17-31-18-35(24)4)23-15-19-7-6-10-32-25(19)27(21-9-8-20(30)16-22(21)23)36-11-13-37(14-12-36)41(5,39)40/h6-10,15-18,26-27H,11-14H2,1-5H3,(H2,33,34,38)/t26?,27-/m0/s1
InChIKeyAQARQQOCDGTLHG-GEVKEYJPSA-N
MW598.17 g/mol
LogP3.83
Rot. Bonds5

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

1-tert-butyl-3-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]urea (PubChem CID 10326204) has the molecular formula C29H36ClN7O3S and a molecular weight of 598.17 g/mol. Its IUPAC name is 1-tert-butyl-3-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]urea
PubChem CID10326204
Molecular FormulaC29H36ClN7O3S
Molecular Weight598.17 g/mol
Exact Mass597.23
IUPAC Name1-tert-butyl-3-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]urea
SMILESCn1cncc1C(NC(=O)NC(C)(C)C)C1=Cc2cccnc2[C@@H](N2CCN(S(C)(=O)=O)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C29H36ClN7O3S/c1-29(2,3)34-28(38)33-26(24-17-31-18-35(24)4)23-15-19-7-6-10-32-25(19)27(21-9-8-20(30)16-22(21)23)36-11-13-37(14-12-36)41(5,39)40/h6-10,15-18,26-27H,11-14H2,1-5H3,(H2,33,34,38)/t26?,27-/m0/s1
InChIKeyAQARQQOCDGTLHG-GEVKEYJPSA-N
XLogP3.83
TPSA112.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.17
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-tert-butyl-3-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]urea?
The IUPAC name of 1-tert-butyl-3-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]urea (CID 10326204) is 1-tert-butyl-3-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]urea?
The canonical SMILES for 1-tert-butyl-3-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]urea is Cn1cncc1C(NC(=O)NC(C)(C)C)C1=Cc2cccnc2[C@@H](N2CCN(S(C)(=O)=O)CC2)c2ccc(Cl)cc21.
What is the InChIKey of 1-tert-butyl-3-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]urea?
The InChIKey is AQARQQOCDGTLHG-GEVKEYJPSA-N. The full InChI is InChI=1S/C29H36ClN7O3S/c1-29(2,3)34-28(38)33-26(24-17-31-18-35(24)4)23-15-19-7-6-10-32-25(19)27(21-9-8-20(30)16-22(21)23)36-11-13-37(14-12-36)41(5,39)40/h6-10,15-18,26-27H,11-14H2,1-5H3,(H2,33,34,38)/t26?,27-/m0/s1.
What are the key properties of 1-tert-butyl-3-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]urea?
1-tert-butyl-3-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]urea 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 1-tert-butyl-3-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]urea is sourced from PubChem (CID 10326204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).