2-(2-chloro-2-pyridin-2-ylethyl)-6-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one

C31H33ClN4O3 — CID 130394674

IUPAC2-(2-chloro-2-pyridin-2-ylethyl)-6-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one
SMILESO=C1c2cc3c(cc2C2(CC2)N1CCC1CCN(Cc2ccccn2)CC1)OC(CC(Cl)c1ccccn1)O3
InChIInChI=1S/C31H33ClN4O3/c32-25(26-6-2-4-13-34-26)19-29-38-27-17-23-24(18-28(27)39-29)31(10-11-31)36(30(23)37)16-9-21-7-14-35(15-8-21)20-22-5-1-3-12-33-22/h1-6,12-13,17-18,21,25,29H,7-11,14-16,19-20H2
InChIKeyAPNRFBQYHGTJBF-UHFFFAOYSA-N
MW545.08 g/mol
LogP5.69
Rot. Bonds8

About 2-(2-chloro-2-pyridin-2-ylethyl)-6-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one

2-(2-chloro-2-pyridin-2-ylethyl)-6-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one (PubChem CID 130394674) has the molecular formula C31H33ClN4O3 and a molecular weight of 545.08 g/mol. Its IUPAC name is 2-(2-chloro-2-pyridin-2-ylethyl)-6-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one.

Molecular Properties

Compound Name2-(2-chloro-2-pyridin-2-ylethyl)-6-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one
PubChem CID130394674
Molecular FormulaC31H33ClN4O3
Molecular Weight545.08 g/mol
Exact Mass544.22
IUPAC Name2-(2-chloro-2-pyridin-2-ylethyl)-6-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one
SMILESO=C1c2cc3c(cc2C2(CC2)N1CCC1CCN(Cc2ccccn2)CC1)OC(CC(Cl)c1ccccn1)O3
InChIInChI=1S/C31H33ClN4O3/c32-25(26-6-2-4-13-34-26)19-29-38-27-17-23-24(18-28(27)39-29)31(10-11-31)36(30(23)37)16-9-21-7-14-35(15-8-21)20-22-5-1-3-12-33-22/h1-6,12-13,17-18,21,25,29H,7-11,14-16,19-20H2
InChIKeyAPNRFBQYHGTJBF-UHFFFAOYSA-N
XLogP5.69
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.08
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-2-pyridin-2-ylethyl)-6-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one?
The IUPAC name of 2-(2-chloro-2-pyridin-2-ylethyl)-6-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one (CID 130394674) is 2-(2-chloro-2-pyridin-2-ylethyl)-6-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one.
What is the SMILES notation for 2-(2-chloro-2-pyridin-2-ylethyl)-6-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one?
The canonical SMILES for 2-(2-chloro-2-pyridin-2-ylethyl)-6-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one is O=C1c2cc3c(cc2C2(CC2)N1CCC1CCN(Cc2ccccn2)CC1)OC(CC(Cl)c1ccccn1)O3.
What is the InChIKey of 2-(2-chloro-2-pyridin-2-ylethyl)-6-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one?
The InChIKey is APNRFBQYHGTJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O3/c32-25(26-6-2-4-13-34-26)19-29-38-27-17-23-24(18-28(27)39-29)31(10-11-31)36(30(23)37)16-9-21-7-14-35(15-8-21)20-22-5-1-3-12-33-22/h1-6,12-13,17-18,21,25,29H,7-11,14-16,19-20H2.
What are the key properties of 2-(2-chloro-2-pyridin-2-ylethyl)-6-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one?
2-(2-chloro-2-pyridin-2-ylethyl)-6-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one has a molecular weight of 545.08 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-2-pyridin-2-ylethyl)-6-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one is sourced from PubChem (CID 130394674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).