2-[3-[4-[(2R)-15-bromo-13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one

C29H34BrClN2O2 — CID 163885402

IUPAC2-[3-[4-[(2R)-15-bromo-13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one
SMILESCc1cnc2c(c1)CCc1cc(Cl)cc(Br)c1[C@H]2C1CCN(C(=O)CCC2CCCCC2=O)CC1
InChIInChI=1S/C29H34BrClN2O2/c1-18-14-22-7-6-21-15-23(31)16-24(30)27(21)28(29(22)32-17-18)20-10-12-33(13-11-20)26(35)9-8-19-4-2-3-5-25(19)34/h14-17,19-20,28H,2-13H2,1H3/t19?,28-/m1/s1
InChIKeyPWWYETDNGYCSEA-FYJJZCTHSA-N
MW557.96 g/mol
LogP6.81
Rot. Bonds4

About 2-[3-[4-[(2R)-15-bromo-13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one

2-[3-[4-[(2R)-15-bromo-13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one (PubChem CID 163885402) has the molecular formula C29H34BrClN2O2 and a molecular weight of 557.96 g/mol. Its IUPAC name is 2-[3-[4-[(2R)-15-bromo-13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[3-[4-[(2R)-15-bromo-13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one
PubChem CID163885402
Molecular FormulaC29H34BrClN2O2
Molecular Weight557.96 g/mol
Exact Mass556.15
IUPAC Name2-[3-[4-[(2R)-15-bromo-13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one
SMILESCc1cnc2c(c1)CCc1cc(Cl)cc(Br)c1[C@H]2C1CCN(C(=O)CCC2CCCCC2=O)CC1
InChIInChI=1S/C29H34BrClN2O2/c1-18-14-22-7-6-21-15-23(31)16-24(30)27(21)28(29(22)32-17-18)20-10-12-33(13-11-20)26(35)9-8-19-4-2-3-5-25(19)34/h14-17,19-20,28H,2-13H2,1H3/t19?,28-/m1/s1
InChIKeyPWWYETDNGYCSEA-FYJJZCTHSA-N
XLogP6.81
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.96
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[3-[4-[(2R)-15-bromo-13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2R)-15-bromo-13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one?
The IUPAC name of 2-[3-[4-[(2R)-15-bromo-13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one (CID 163885402) is 2-[3-[4-[(2R)-15-bromo-13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one.
What is the SMILES notation for 2-[3-[4-[(2R)-15-bromo-13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one?
The canonical SMILES for 2-[3-[4-[(2R)-15-bromo-13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one is Cc1cnc2c(c1)CCc1cc(Cl)cc(Br)c1[C@H]2C1CCN(C(=O)CCC2CCCCC2=O)CC1.
What is the InChIKey of 2-[3-[4-[(2R)-15-bromo-13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one?
The InChIKey is PWWYETDNGYCSEA-FYJJZCTHSA-N. The full InChI is InChI=1S/C29H34BrClN2O2/c1-18-14-22-7-6-21-15-23(31)16-24(30)27(21)28(29(22)32-17-18)20-10-12-33(13-11-20)26(35)9-8-19-4-2-3-5-25(19)34/h14-17,19-20,28H,2-13H2,1H3/t19?,28-/m1/s1.
What are the key properties of 2-[3-[4-[(2R)-15-bromo-13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one?
2-[3-[4-[(2R)-15-bromo-13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one has a molecular weight of 557.96 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(2R)-15-bromo-13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one is sourced from PubChem (CID 163885402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).