13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

C27H29ClN4O2S — CID 59677186

IUPAC13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCn1cnc(/C=C/CC2=Cc3cc(Cl)ccc3C(C3CCN(S(C)(=O)=O)CC3)c3ncccc32)c1
InChIInChI=1S/C27H29ClN4O2S/c1-31-17-23(30-18-31)6-3-5-20-15-21-16-22(28)8-9-24(21)26(27-25(20)7-4-12-29-27)19-10-13-32(14-11-19)35(2,33)34/h3-4,6-9,12,15-19,26H,5,10-11,13-14H2,1-2H3/b6-3+
InChIKeyDSKHOAWSWPMDOM-ZZXKWVIFSA-N
MW509.08 g/mol
LogP5.23
Rot. Bonds5

About 13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (PubChem CID 59677186) has the molecular formula C27H29ClN4O2S and a molecular weight of 509.08 g/mol. Its IUPAC name is 13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.

Molecular Properties

Compound Name13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
PubChem CID59677186
Molecular FormulaC27H29ClN4O2S
Molecular Weight509.08 g/mol
Exact Mass508.17
IUPAC Name13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCn1cnc(/C=C/CC2=Cc3cc(Cl)ccc3C(C3CCN(S(C)(=O)=O)CC3)c3ncccc32)c1
InChIInChI=1S/C27H29ClN4O2S/c1-31-17-23(30-18-31)6-3-5-20-15-21-16-22(28)8-9-24(21)26(27-25(20)7-4-12-29-27)19-10-13-32(14-11-19)35(2,33)34/h3-4,6-9,12,15-19,26H,5,10-11,13-14H2,1-2H3/b6-3+
InChIKeyDSKHOAWSWPMDOM-ZZXKWVIFSA-N
XLogP5.23
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.08
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-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 13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The IUPAC name of 13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (CID 59677186) is 13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-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 13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The canonical SMILES for 13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is Cn1cnc(/C=C/CC2=Cc3cc(Cl)ccc3C(C3CCN(S(C)(=O)=O)CC3)c3ncccc32)c1.
What is the InChIKey of 13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The InChIKey is DSKHOAWSWPMDOM-ZZXKWVIFSA-N. The full InChI is InChI=1S/C27H29ClN4O2S/c1-31-17-23(30-18-31)6-3-5-20-15-21-16-22(28)8-9-24(21)26(27-25(20)7-4-12-29-27)19-10-13-32(14-11-19)35(2,33)34/h3-4,6-9,12,15-19,26H,5,10-11,13-14H2,1-2H3/b6-3+.
What are the key properties of 13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene has a molecular weight of 509.08 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is sourced from PubChem (CID 59677186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).