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

C25H28ClN5 — CID 142278238

IUPAC(2S)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESC[C@H](C1=Cc2cccnc2[C@@H](N2CCN(C)CC2)c2ccc(Cl)cc21)c1cncn1C
InChIInChI=1S/C25H28ClN5/c1-17(23-15-27-16-30(23)3)21-13-18-5-4-8-28-24(18)25(31-11-9-29(2)10-12-31)20-7-6-19(26)14-22(20)21/h4-8,13-17,25H,9-12H2,1-3H3/t17-,25+/m1/s1
InChIKeySRDVYDWXEKYTKJ-NSYGIPOTSA-N
MW433.99 g/mol
LogP4.46
Rot. Bonds3

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

(2S)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (PubChem CID 142278238) has the molecular formula C25H28ClN5 and a molecular weight of 433.99 g/mol. Its IUPAC name is (2S)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-2-(4-methylpiperazin-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)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
PubChem CID142278238
Molecular FormulaC25H28ClN5
Molecular Weight433.99 g/mol
Exact Mass433.20
IUPAC Name(2S)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESC[C@H](C1=Cc2cccnc2[C@@H](N2CCN(C)CC2)c2ccc(Cl)cc21)c1cncn1C
InChIInChI=1S/C25H28ClN5/c1-17(23-15-27-16-30(23)3)21-13-18-5-4-8-28-24(18)25(31-11-9-29(2)10-12-31)20-7-6-19(26)14-22(20)21/h4-8,13-17,25H,9-12H2,1-3H3/t17-,25+/m1/s1
InChIKeySRDVYDWXEKYTKJ-NSYGIPOTSA-N
XLogP4.46
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.99
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-2-(4-methylpiperazin-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)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (CID 142278238) is (2S)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-2-(4-methylpiperazin-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)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-2-(4-methylpiperazin-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)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is C[C@H](C1=Cc2cccnc2[C@@H](N2CCN(C)CC2)c2ccc(Cl)cc21)c1cncn1C.
What is the InChIKey of (2S)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The InChIKey is SRDVYDWXEKYTKJ-NSYGIPOTSA-N. The full InChI is InChI=1S/C25H28ClN5/c1-17(23-15-27-16-30(23)3)21-13-18-5-4-8-28-24(18)25(31-11-9-29(2)10-12-31)20-7-6-19(26)14-22(20)21/h4-8,13-17,25H,9-12H2,1-3H3/t17-,25+/m1/s1.
What are the key properties of (2S)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
(2S)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-2-(4-methylpiperazin-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 433.99 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-2-(4-methylpiperazin-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 142278238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).