(1R,5S)-7-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(3,4-dimethylphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid

C36H40BrN3O6 — CID 90969772

IUPAC(1R,5S)-7-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(3,4-dimethylphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
SMILESCc1ccc(OCCN(C(=O)C2=C(c3ccc(OCCOc4ccc(Br)cc4)cc3)C[C@@H]3CNC[C@H]2N3C(=O)O)C2CC2)cc1C
InChIInChI=1S/C36H40BrN3O6/c1-23-3-10-31(19-24(23)2)44-16-15-39(27-8-9-27)35(41)34-32(20-28-21-38-22-33(34)40(28)36(42)43)25-4-11-29(12-5-25)45-17-18-46-30-13-6-26(37)7-14-30/h3-7,10-14,19,27-28,33,38H,8-9,15-18,20-22H2,1-2H3,(H,42,43)/t28-,33-/m1/s1
InChIKeyVAOKJTCYOUVOQF-LHXZUMEBSA-N
MW690.64 g/mol
LogP6.07
Rot. Bonds12

About (1R,5S)-7-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(3,4-dimethylphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid

(1R,5S)-7-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(3,4-dimethylphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (PubChem CID 90969772) has the molecular formula C36H40BrN3O6 and a molecular weight of 690.64 g/mol. Its IUPAC name is (1R,5S)-7-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(3,4-dimethylphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-7-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(3,4-dimethylphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
PubChem CID90969772
Molecular FormulaC36H40BrN3O6
Molecular Weight690.64 g/mol
Exact Mass689.21
IUPAC Name(1R,5S)-7-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(3,4-dimethylphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
SMILESCc1ccc(OCCN(C(=O)C2=C(c3ccc(OCCOc4ccc(Br)cc4)cc3)C[C@@H]3CNC[C@H]2N3C(=O)O)C2CC2)cc1C
InChIInChI=1S/C36H40BrN3O6/c1-23-3-10-31(19-24(23)2)44-16-15-39(27-8-9-27)35(41)34-32(20-28-21-38-22-33(34)40(28)36(42)43)25-4-11-29(12-5-25)45-17-18-46-30-13-6-26(37)7-14-30/h3-7,10-14,19,27-28,33,38H,8-9,15-18,20-22H2,1-2H3,(H,42,43)/t28-,33-/m1/s1
InChIKeyVAOKJTCYOUVOQF-LHXZUMEBSA-N
XLogP6.07
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.64
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-7-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(3,4-dimethylphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
The IUPAC name of (1R,5S)-7-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(3,4-dimethylphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (CID 90969772) is (1R,5S)-7-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(3,4-dimethylphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid.
What is the SMILES notation for (1R,5S)-7-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(3,4-dimethylphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
The canonical SMILES for (1R,5S)-7-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(3,4-dimethylphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is Cc1ccc(OCCN(C(=O)C2=C(c3ccc(OCCOc4ccc(Br)cc4)cc3)C[C@@H]3CNC[C@H]2N3C(=O)O)C2CC2)cc1C.
What is the InChIKey of (1R,5S)-7-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(3,4-dimethylphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
The InChIKey is VAOKJTCYOUVOQF-LHXZUMEBSA-N. The full InChI is InChI=1S/C36H40BrN3O6/c1-23-3-10-31(19-24(23)2)44-16-15-39(27-8-9-27)35(41)34-32(20-28-21-38-22-33(34)40(28)36(42)43)25-4-11-29(12-5-25)45-17-18-46-30-13-6-26(37)7-14-30/h3-7,10-14,19,27-28,33,38H,8-9,15-18,20-22H2,1-2H3,(H,42,43)/t28-,33-/m1/s1.
What are the key properties of (1R,5S)-7-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(3,4-dimethylphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
(1R,5S)-7-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(3,4-dimethylphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid has a molecular weight of 690.64 g/mol, XLogP of 6.07, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-7-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(3,4-dimethylphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is sourced from PubChem (CID 90969772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).