(1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C41H49ClN4O7 — CID 91484475

IUPAC(1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCOc1cc(CN(C(=O)C2=C(c3ccc(OCCOc4cc(C)c(C)cc4Cl)cc3)C[C@@H]3CN(C(=O)CCCC(N)=O)C[C@H]2N3)C2CC2)cc(OC)c1
InChIInChI=1S/C41H49ClN4O7/c1-25-16-35(42)37(17-26(25)2)53-15-14-52-31-12-8-28(9-13-31)34-20-29-23-45(39(48)7-5-6-38(43)47)24-36(44-29)40(34)41(49)46(30-10-11-30)22-27-18-32(50-3)21-33(19-27)51-4/h8-9,12-13,16-19,21,29-30,36,44H,5-7,10-11,14-15,20,22-24H2,1-4H3,(H2,43,47)/t29-,36-/m1/s1
InChIKeyHEMYLCRLMYQKDM-JQMWFGOGSA-N
MW745.32 g/mol
LogP5.60
Rot. Bonds16

About (1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

(1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 91484475) has the molecular formula C41H49ClN4O7 and a molecular weight of 745.32 g/mol. Its IUPAC name is (1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID91484475
Molecular FormulaC41H49ClN4O7
Molecular Weight745.32 g/mol
Exact Mass744.33
IUPAC Name(1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCOc1cc(CN(C(=O)C2=C(c3ccc(OCCOc4cc(C)c(C)cc4Cl)cc3)C[C@@H]3CN(C(=O)CCCC(N)=O)C[C@H]2N3)C2CC2)cc(OC)c1
InChIInChI=1S/C41H49ClN4O7/c1-25-16-35(42)37(17-26(25)2)53-15-14-52-31-12-8-28(9-13-31)34-20-29-23-45(39(48)7-5-6-38(43)47)24-36(44-29)40(34)41(49)46(30-10-11-30)22-27-18-32(50-3)21-33(19-27)51-4/h8-9,12-13,16-19,21,29-30,36,44H,5-7,10-11,14-15,20,22-24H2,1-4H3,(H2,43,47)/t29-,36-/m1/s1
InChIKeyHEMYLCRLMYQKDM-JQMWFGOGSA-N
XLogP5.60
TPSA132.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.32
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of (1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 91484475) is (1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for (1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for (1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is COc1cc(CN(C(=O)C2=C(c3ccc(OCCOc4cc(C)c(C)cc4Cl)cc3)C[C@@H]3CN(C(=O)CCCC(N)=O)C[C@H]2N3)C2CC2)cc(OC)c1.
What is the InChIKey of (1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is HEMYLCRLMYQKDM-JQMWFGOGSA-N. The full InChI is InChI=1S/C41H49ClN4O7/c1-25-16-35(42)37(17-26(25)2)53-15-14-52-31-12-8-28(9-13-31)34-20-29-23-45(39(48)7-5-6-38(43)47)24-36(44-29)40(34)41(49)46(30-10-11-30)22-27-18-32(50-3)21-33(19-27)51-4/h8-9,12-13,16-19,21,29-30,36,44H,5-7,10-11,14-15,20,22-24H2,1-4H3,(H2,43,47)/t29-,36-/m1/s1.
What are the key properties of (1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
(1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 745.32 g/mol, XLogP of 5.60, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 91484475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).