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

C24H25ClN8O2S — CID 59677431

IUPAC(2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCn1cncc1C(N=[N+]=[N-])C1=Cc2cccnc2[C@@H](N2CCN(S(C)(=O)=O)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C24H25ClN8O2S/c1-31-15-27-14-21(31)23(29-30-26)20-12-16-4-3-7-28-22(16)24(18-6-5-17(25)13-19(18)20)32-8-10-33(11-9-32)36(2,34)35/h3-7,12-15,23-24H,8-11H2,1-2H3/t23?,24-/m0/s1
InChIKeyRPWDODNAQDJTRO-CGAIIQECSA-N
MW525.04 g/mol
LogP4.04
Rot. Bonds5

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

(2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (PubChem CID 59677431) has the molecular formula C24H25ClN8O2S and a molecular weight of 525.04 g/mol. Its IUPAC name is (2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.

Molecular Properties

Compound Name(2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
PubChem CID59677431
Molecular FormulaC24H25ClN8O2S
Molecular Weight525.04 g/mol
Exact Mass524.15
IUPAC Name(2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCn1cncc1C(N=[N+]=[N-])C1=Cc2cccnc2[C@@H](N2CCN(S(C)(=O)=O)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C24H25ClN8O2S/c1-31-15-27-14-21(31)23(29-30-26)20-12-16-4-3-7-28-22(16)24(18-6-5-17(25)13-19(18)20)32-8-10-33(11-9-32)36(2,34)35/h3-7,12-15,23-24H,8-11H2,1-2H3/t23?,24-/m0/s1
InChIKeyRPWDODNAQDJTRO-CGAIIQECSA-N
XLogP4.04
TPSA120.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.04
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The IUPAC name of (2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (CID 59677431) is (2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.
What is the SMILES notation for (2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The canonical SMILES for (2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is Cn1cncc1C(N=[N+]=[N-])C1=Cc2cccnc2[C@@H](N2CCN(S(C)(=O)=O)CC2)c2ccc(Cl)cc21.
What is the InChIKey of (2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The InChIKey is RPWDODNAQDJTRO-CGAIIQECSA-N. The full InChI is InChI=1S/C24H25ClN8O2S/c1-31-15-27-14-21(31)23(29-30-26)20-12-16-4-3-7-28-22(16)24(18-6-5-17(25)13-19(18)20)32-8-10-33(11-9-32)36(2,34)35/h3-7,12-15,23-24H,8-11H2,1-2H3/t23?,24-/m0/s1.
What are the key properties of (2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
(2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene has a molecular weight of 525.04 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is sourced from PubChem (CID 59677431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).