3-[4-[3-(2-chloro-3,5-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-7-[(dimethylamino)methyl]-N-[(3-methoxy-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide

C39H46ClF2N3O3 — CID 11331361

IUPAC3-[4-[3-(2-chloro-3,5-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-7-[(dimethylamino)methyl]-N-[(3-methoxy-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide
SMILESCOc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4cc(F)cc(F)c4Cl)cc3)CC3CC(CN(C)C)CC2N3)C2CC2)c1C
InChIInChI=1S/C39H46ClF2N3O3/c1-24-28(8-5-9-35(24)47-4)23-45(31-14-15-31)39(46)37-32(21-30-17-26(22-44(2)3)18-34(37)43-30)27-12-10-25(11-13-27)7-6-16-48-36-20-29(41)19-33(42)38(36)40/h5,8-13,19-20,26,30-31,34,43H,6-7,14-18,21-23H2,1-4H3
InChIKeyQLPVMGWATVWMNK-UHFFFAOYSA-N
MW678.26 g/mol
LogP7.59
Rot. Bonds13

About 3-[4-[3-(2-chloro-3,5-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-7-[(dimethylamino)methyl]-N-[(3-methoxy-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide

3-[4-[3-(2-chloro-3,5-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-7-[(dimethylamino)methyl]-N-[(3-methoxy-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide (PubChem CID 11331361) has the molecular formula C39H46ClF2N3O3 and a molecular weight of 678.26 g/mol. Its IUPAC name is 3-[4-[3-(2-chloro-3,5-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-7-[(dimethylamino)methyl]-N-[(3-methoxy-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide.

Molecular Properties

Compound Name3-[4-[3-(2-chloro-3,5-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-7-[(dimethylamino)methyl]-N-[(3-methoxy-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide
PubChem CID11331361
Molecular FormulaC39H46ClF2N3O3
Molecular Weight678.26 g/mol
Exact Mass677.32
IUPAC Name3-[4-[3-(2-chloro-3,5-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-7-[(dimethylamino)methyl]-N-[(3-methoxy-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide
SMILESCOc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4cc(F)cc(F)c4Cl)cc3)CC3CC(CN(C)C)CC2N3)C2CC2)c1C
InChIInChI=1S/C39H46ClF2N3O3/c1-24-28(8-5-9-35(24)47-4)23-45(31-14-15-31)39(46)37-32(21-30-17-26(22-44(2)3)18-34(37)43-30)27-12-10-25(11-13-27)7-6-16-48-36-20-29(41)19-33(42)38(36)40/h5,8-13,19-20,26,30-31,34,43H,6-7,14-18,21-23H2,1-4H3
InChIKeyQLPVMGWATVWMNK-UHFFFAOYSA-N
XLogP7.59
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.26
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2-chloro-3,5-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-7-[(dimethylamino)methyl]-N-[(3-methoxy-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide?
The IUPAC name of 3-[4-[3-(2-chloro-3,5-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-7-[(dimethylamino)methyl]-N-[(3-methoxy-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide (CID 11331361) is 3-[4-[3-(2-chloro-3,5-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-7-[(dimethylamino)methyl]-N-[(3-methoxy-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide.
What is the SMILES notation for 3-[4-[3-(2-chloro-3,5-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-7-[(dimethylamino)methyl]-N-[(3-methoxy-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide?
The canonical SMILES for 3-[4-[3-(2-chloro-3,5-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-7-[(dimethylamino)methyl]-N-[(3-methoxy-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide is COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4cc(F)cc(F)c4Cl)cc3)CC3CC(CN(C)C)CC2N3)C2CC2)c1C.
What is the InChIKey of 3-[4-[3-(2-chloro-3,5-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-7-[(dimethylamino)methyl]-N-[(3-methoxy-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide?
The InChIKey is QLPVMGWATVWMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46ClF2N3O3/c1-24-28(8-5-9-35(24)47-4)23-45(31-14-15-31)39(46)37-32(21-30-17-26(22-44(2)3)18-34(37)43-30)27-12-10-25(11-13-27)7-6-16-48-36-20-29(41)19-33(42)38(36)40/h5,8-13,19-20,26,30-31,34,43H,6-7,14-18,21-23H2,1-4H3.
What are the key properties of 3-[4-[3-(2-chloro-3,5-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-7-[(dimethylamino)methyl]-N-[(3-methoxy-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide?
3-[4-[3-(2-chloro-3,5-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-7-[(dimethylamino)methyl]-N-[(3-methoxy-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide has a molecular weight of 678.26 g/mol, XLogP of 7.59, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2-chloro-3,5-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-7-[(dimethylamino)methyl]-N-[(3-methoxy-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide is sourced from PubChem (CID 11331361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).