1-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1H-imidazol-5-yl)pentan-3-ol

C28H33ClN4O — CID 59677597

IUPAC1-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1H-imidazol-5-yl)pentan-3-ol
SMILESCCC(O)(CCC1=Cc2cc(Cl)ccc2C(C2CCN(C)CC2)c2ncccc21)c1cnc[nH]1
InChIInChI=1S/C28H33ClN4O/c1-3-28(34,25-17-30-18-32-25)11-8-20-15-21-16-22(29)6-7-23(21)26(19-9-13-33(2)14-10-19)27-24(20)5-4-12-31-27/h4-7,12,15-19,26,34H,3,8-11,13-14H2,1-2H3,(H,30,32)
InChIKeyZIISAGHSLBWYFE-UHFFFAOYSA-N
MW477.05 g/mol
LogP5.86
Rot. Bonds6

About 1-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1H-imidazol-5-yl)pentan-3-ol

1-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1H-imidazol-5-yl)pentan-3-ol (PubChem CID 59677597) has the molecular formula C28H33ClN4O and a molecular weight of 477.05 g/mol. Its IUPAC name is 1-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1H-imidazol-5-yl)pentan-3-ol.

Molecular Properties

Compound Name1-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1H-imidazol-5-yl)pentan-3-ol
PubChem CID59677597
Molecular FormulaC28H33ClN4O
Molecular Weight477.05 g/mol
Exact Mass476.23
IUPAC Name1-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1H-imidazol-5-yl)pentan-3-ol
SMILESCCC(O)(CCC1=Cc2cc(Cl)ccc2C(C2CCN(C)CC2)c2ncccc21)c1cnc[nH]1
InChIInChI=1S/C28H33ClN4O/c1-3-28(34,25-17-30-18-32-25)11-8-20-15-21-16-22(29)6-7-23(21)26(19-9-13-33(2)14-10-19)27-24(20)5-4-12-31-27/h4-7,12,15-19,26,34H,3,8-11,13-14H2,1-2H3,(H,30,32)
InChIKeyZIISAGHSLBWYFE-UHFFFAOYSA-N
XLogP5.86
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.05
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1H-imidazol-5-yl)pentan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1H-imidazol-5-yl)pentan-3-ol?
The IUPAC name of 1-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1H-imidazol-5-yl)pentan-3-ol (CID 59677597) is 1-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1H-imidazol-5-yl)pentan-3-ol.
What is the SMILES notation for 1-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1H-imidazol-5-yl)pentan-3-ol?
The canonical SMILES for 1-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1H-imidazol-5-yl)pentan-3-ol is CCC(O)(CCC1=Cc2cc(Cl)ccc2C(C2CCN(C)CC2)c2ncccc21)c1cnc[nH]1.
What is the InChIKey of 1-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1H-imidazol-5-yl)pentan-3-ol?
The InChIKey is ZIISAGHSLBWYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O/c1-3-28(34,25-17-30-18-32-25)11-8-20-15-21-16-22(29)6-7-23(21)26(19-9-13-33(2)14-10-19)27-24(20)5-4-12-31-27/h4-7,12,15-19,26,34H,3,8-11,13-14H2,1-2H3,(H,30,32).
What are the key properties of 1-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1H-imidazol-5-yl)pentan-3-ol?
1-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1H-imidazol-5-yl)pentan-3-ol has a molecular weight of 477.05 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-3-(1H-imidazol-5-yl)pentan-3-ol is sourced from PubChem (CID 59677597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).