2-diphenylphosphanyl-N-[(2R)-1-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide

C44H47N4O2P — CID 162415114

IUPAC2-diphenylphosphanyl-N-[(2R)-1-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide
SMILESC=CC1CN2CCC1CC2[C@H](NC(=O)[C@H](NC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)C(C)(C)C)c1ccnc2ccccc12
InChIInChI=1S/C44H47N4O2P/c1-5-30-29-48-27-25-31(30)28-38(48)40(35-24-26-45-37-22-14-12-20-34(35)37)46-43(50)41(44(2,3)4)47-42(49)36-21-13-15-23-39(36)51(32-16-8-6-9-17-32)33-18-10-7-11-19-33/h5-24,26,30-31,38,40-41H,1,25,27-29H2,2-4H3,(H,46,50)(H,47,49)/t30?,31?,38?,40-,41+/m1/s1
InChIKeyQTPDWDWGJHIMLR-MPNZQHIVSA-N
MW694.86 g/mol
LogP6.89
Rot. Bonds10

About 2-diphenylphosphanyl-N-[(2R)-1-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide

2-diphenylphosphanyl-N-[(2R)-1-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide (PubChem CID 162415114) has the molecular formula C44H47N4O2P and a molecular weight of 694.86 g/mol. Its IUPAC name is 2-diphenylphosphanyl-N-[(2R)-1-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-diphenylphosphanyl-N-[(2R)-1-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide
PubChem CID162415114
Molecular FormulaC44H47N4O2P
Molecular Weight694.86 g/mol
Exact Mass694.34
IUPAC Name2-diphenylphosphanyl-N-[(2R)-1-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide
SMILESC=CC1CN2CCC1CC2[C@H](NC(=O)[C@H](NC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)C(C)(C)C)c1ccnc2ccccc12
InChIInChI=1S/C44H47N4O2P/c1-5-30-29-48-27-25-31(30)28-38(48)40(35-24-26-45-37-22-14-12-20-34(35)37)46-43(50)41(44(2,3)4)47-42(49)36-21-13-15-23-39(36)51(32-16-8-6-9-17-32)33-18-10-7-11-19-33/h5-24,26,30-31,38,40-41H,1,25,27-29H2,2-4H3,(H,46,50)(H,47,49)/t30?,31?,38?,40-,41+/m1/s1
InChIKeyQTPDWDWGJHIMLR-MPNZQHIVSA-N
XLogP6.89
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.86
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-diphenylphosphanyl-N-[(2R)-1-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide with MolForge

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Related Compounds

2-bis(3,5-ditert-butylphenyl)phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide
CID 138911186
N-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide
CID 177414834
N-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide
CID 154719240
2-chloro-N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(trifluoromethyl)benzamide
CID 68702720
1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-phenylthiourea
CID 101464009
N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-6-fluoropyridine-2-carboxamide
CID 134959549
4-chloro-N-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide
CID 102494355
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-hydroxybenzoic acid
CID 23617083
[(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate
CID 134850762
(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 8350
(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 11320
(S)-[(4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 25203360

Frequently Asked Questions

What is the IUPAC name of 2-diphenylphosphanyl-N-[(2R)-1-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-diphenylphosphanyl-N-[(2R)-1-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide (CID 162415114) is 2-diphenylphosphanyl-N-[(2R)-1-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-diphenylphosphanyl-N-[(2R)-1-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-diphenylphosphanyl-N-[(2R)-1-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide is C=CC1CN2CCC1CC2[C@H](NC(=O)[C@H](NC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)C(C)(C)C)c1ccnc2ccccc12.
What is the InChIKey of 2-diphenylphosphanyl-N-[(2R)-1-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide?
The InChIKey is QTPDWDWGJHIMLR-MPNZQHIVSA-N. The full InChI is InChI=1S/C44H47N4O2P/c1-5-30-29-48-27-25-31(30)28-38(48)40(35-24-26-45-37-22-14-12-20-34(35)37)46-43(50)41(44(2,3)4)47-42(49)36-21-13-15-23-39(36)51(32-16-8-6-9-17-32)33-18-10-7-11-19-33/h5-24,26,30-31,38,40-41H,1,25,27-29H2,2-4H3,(H,46,50)(H,47,49)/t30?,31?,38?,40-,41+/m1/s1.
What are the key properties of 2-diphenylphosphanyl-N-[(2R)-1-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide?
2-diphenylphosphanyl-N-[(2R)-1-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide has a molecular weight of 694.86 g/mol, XLogP of 6.89, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diphenylphosphanyl-N-[(2R)-1-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 162415114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).