(1R,5S)-3-acetyl-N-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C37H40F3N3O5 — CID 10100911

IUPAC(1R,5S)-3-acetyl-N-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCOc1ccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)C[C@@H]3CN(C(C)=O)C[C@H]2N3)C2CC2)cc1OC
InChIInChI=1S/C37H40F3N3O5/c1-22(44)42-20-26-18-28(25-9-6-23(7-10-25)5-4-16-48-36-30(39)14-13-29(38)35(36)40)34(31(21-42)41-26)37(45)43(27-11-12-27)19-24-8-15-32(46-2)33(17-24)47-3/h6-10,13-15,17,26-27,31,41H,4-5,11-12,16,18-21H2,1-3H3/t26-,31-/m1/s1
InChIKeyVACFNXHZZNJTBM-MXBOTTGLSA-N
MW663.74 g/mol
LogP5.67
Rot. Bonds12

About (1R,5S)-3-acetyl-N-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

(1R,5S)-3-acetyl-N-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 10100911) has the molecular formula C37H40F3N3O5 and a molecular weight of 663.74 g/mol. Its IUPAC name is (1R,5S)-3-acetyl-N-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,5S)-3-acetyl-N-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID10100911
Molecular FormulaC37H40F3N3O5
Molecular Weight663.74 g/mol
Exact Mass663.29
IUPAC Name(1R,5S)-3-acetyl-N-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCOc1ccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)C[C@@H]3CN(C(C)=O)C[C@H]2N3)C2CC2)cc1OC
InChIInChI=1S/C37H40F3N3O5/c1-22(44)42-20-26-18-28(25-9-6-23(7-10-25)5-4-16-48-36-30(39)14-13-29(38)35(36)40)34(31(21-42)41-26)37(45)43(27-11-12-27)19-24-8-15-32(46-2)33(17-24)47-3/h6-10,13-15,17,26-27,31,41H,4-5,11-12,16,18-21H2,1-3H3/t26-,31-/m1/s1
InChIKeyVACFNXHZZNJTBM-MXBOTTGLSA-N
XLogP5.67
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.74
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (1R,5S)-3-acetyl-N-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of (1R,5S)-3-acetyl-N-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 10100911) is (1R,5S)-3-acetyl-N-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for (1R,5S)-3-acetyl-N-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for (1R,5S)-3-acetyl-N-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is COc1ccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)C[C@@H]3CN(C(C)=O)C[C@H]2N3)C2CC2)cc1OC.
What is the InChIKey of (1R,5S)-3-acetyl-N-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is VACFNXHZZNJTBM-MXBOTTGLSA-N. The full InChI is InChI=1S/C37H40F3N3O5/c1-22(44)42-20-26-18-28(25-9-6-23(7-10-25)5-4-16-48-36-30(39)14-13-29(38)35(36)40)34(31(21-42)41-26)37(45)43(27-11-12-27)19-24-8-15-32(46-2)33(17-24)47-3/h6-10,13-15,17,26-27,31,41H,4-5,11-12,16,18-21H2,1-3H3/t26-,31-/m1/s1.
What are the key properties of (1R,5S)-3-acetyl-N-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
(1R,5S)-3-acetyl-N-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 663.74 g/mol, XLogP of 5.67, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-acetyl-N-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 10100911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).