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-(3H-pyrrol-5-yl)pentan-3-ol

C29H34ClN3O — CID 59122684

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-(3H-pyrrol-5-yl)pentan-3-ol
SMILESCCC(O)(CCC1=Cc2cc(Cl)ccc2C(C2CCN(C)CC2)c2ncccc21)C1=CCC=N1
InChIInChI=1S/C29H34ClN3O/c1-3-29(34,26-7-5-14-31-26)13-10-21-18-22-19-23(30)8-9-24(22)27(20-11-16-33(2)17-12-20)28-25(21)6-4-15-32-28/h4,6-9,14-15,18-20,27,34H,3,5,10-13,16-17H2,1-2H3
InChIKeyPZGFIKNPBNSHCR-UHFFFAOYSA-N
MW476.06 g/mol
LogP6.34
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-(3H-pyrrol-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-(3H-pyrrol-5-yl)pentan-3-ol (PubChem CID 59122684) has the molecular formula C29H34ClN3O and a molecular weight of 476.06 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-(3H-pyrrol-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-(3H-pyrrol-5-yl)pentan-3-ol
PubChem CID59122684
Molecular FormulaC29H34ClN3O
Molecular Weight476.06 g/mol
Exact Mass475.24
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-(3H-pyrrol-5-yl)pentan-3-ol
SMILESCCC(O)(CCC1=Cc2cc(Cl)ccc2C(C2CCN(C)CC2)c2ncccc21)C1=CCC=N1
InChIInChI=1S/C29H34ClN3O/c1-3-29(34,26-7-5-14-31-26)13-10-21-18-22-19-23(30)8-9-24(22)27(20-11-16-33(2)17-12-20)28-25(21)6-4-15-32-28/h4,6-9,14-15,18-20,27,34H,3,5,10-13,16-17H2,1-2H3
InChIKeyPZGFIKNPBNSHCR-UHFFFAOYSA-N
XLogP6.34
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.06
LogP ≤ 56.34
H-Bond Donors ≤ 51
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-(3H-pyrrol-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-(3H-pyrrol-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-(3H-pyrrol-5-yl)pentan-3-ol (CID 59122684) 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-(3H-pyrrol-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-(3H-pyrrol-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-(3H-pyrrol-5-yl)pentan-3-ol is CCC(O)(CCC1=Cc2cc(Cl)ccc2C(C2CCN(C)CC2)c2ncccc21)C1=CCC=N1.
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-(3H-pyrrol-5-yl)pentan-3-ol?
The InChIKey is PZGFIKNPBNSHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O/c1-3-29(34,26-7-5-14-31-26)13-10-21-18-22-19-23(30)8-9-24(22)27(20-11-16-33(2)17-12-20)28-25(21)6-4-15-32-28/h4,6-9,14-15,18-20,27,34H,3,5,10-13,16-17H2,1-2H3.
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-(3H-pyrrol-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-(3H-pyrrol-5-yl)pentan-3-ol has a molecular weight of 476.06 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 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-(3H-pyrrol-5-yl)pentan-3-ol is sourced from PubChem (CID 59122684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).