1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethanone

C29H31Br2ClN2O3 — CID 10211675

IUPAC1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethanone
SMILESO=C(C=C1CCC2(CC1)OCCO2)N1CCC([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
InChIInChI=1S/C29H31Br2ClN2O3/c30-22-14-21-2-1-20-15-23(32)16-24(31)26(20)27(28(21)33-17-22)19-5-9-34(10-6-19)25(35)13-18-3-7-29(8-4-18)36-11-12-37-29/h13-17,19,27H,1-12H2/t27-/m1/s1
InChIKeyOWGMHKGSVQQDHG-HHHXNRCGSA-N
MW650.84 g/mol
LogP6.97
Rot. Bonds2

About 1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethanone

1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethanone (PubChem CID 10211675) has the molecular formula C29H31Br2ClN2O3 and a molecular weight of 650.84 g/mol. Its IUPAC name is 1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethanone.

Molecular Properties

Compound Name1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethanone
PubChem CID10211675
Molecular FormulaC29H31Br2ClN2O3
Molecular Weight650.84 g/mol
Exact Mass648.04
IUPAC Name1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethanone
SMILESO=C(C=C1CCC2(CC1)OCCO2)N1CCC([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
InChIInChI=1S/C29H31Br2ClN2O3/c30-22-14-21-2-1-20-15-23(32)16-24(31)26(20)27(28(21)33-17-22)19-5-9-34(10-6-19)25(35)13-18-3-7-29(8-4-18)36-11-12-37-29/h13-17,19,27H,1-12H2/t27-/m1/s1
InChIKeyOWGMHKGSVQQDHG-HHHXNRCGSA-N
XLogP6.97
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.84
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethanone?
The IUPAC name of 1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethanone (CID 10211675) is 1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethanone.
What is the SMILES notation for 1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethanone?
The canonical SMILES for 1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethanone is O=C(C=C1CCC2(CC1)OCCO2)N1CCC([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1.
What is the InChIKey of 1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethanone?
The InChIKey is OWGMHKGSVQQDHG-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H31Br2ClN2O3/c30-22-14-21-2-1-20-15-23(32)16-24(31)26(20)27(28(21)33-17-22)19-5-9-34(10-6-19)25(35)13-18-3-7-29(8-4-18)36-11-12-37-29/h13-17,19,27H,1-12H2/t27-/m1/s1.
What are the key properties of 1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethanone?
1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethanone has a molecular weight of 650.84 g/mol, XLogP of 6.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethanone is sourced from PubChem (CID 10211675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).