(5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-3-formyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C37H42ClN3O4 — CID 87991043

IUPAC(5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-3-formyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4ccccc4C)C4CC4)[C@H]4CN(C=O)CC(C3)N4)cc2)cc1C
InChIInChI=1S/C37H42ClN3O4/c1-24-6-4-5-7-27(24)14-15-41(30-10-11-30)37(43)36-32(20-29-21-40(23-42)22-34(36)39-29)28-8-12-31(13-9-28)44-16-17-45-35-19-26(3)25(2)18-33(35)38/h4-9,12-13,18-19,23,29-30,34,39H,10-11,14-17,20-22H2,1-3H3/t29?,34-/m1/s1
InChIKeyNUEOEYIPZCBQQO-VWERDZHISA-N
MW628.21 g/mol
LogP5.91
Rot. Bonds12

About (5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-3-formyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

(5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-3-formyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 87991043) has the molecular formula C37H42ClN3O4 and a molecular weight of 628.21 g/mol. Its IUPAC name is (5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-3-formyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name(5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-3-formyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID87991043
Molecular FormulaC37H42ClN3O4
Molecular Weight628.21 g/mol
Exact Mass627.29
IUPAC Name(5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-3-formyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4ccccc4C)C4CC4)[C@H]4CN(C=O)CC(C3)N4)cc2)cc1C
InChIInChI=1S/C37H42ClN3O4/c1-24-6-4-5-7-27(24)14-15-41(30-10-11-30)37(43)36-32(20-29-21-40(23-42)22-34(36)39-29)28-8-12-31(13-9-28)44-16-17-45-35-19-26(3)25(2)18-33(35)38/h4-9,12-13,18-19,23,29-30,34,39H,10-11,14-17,20-22H2,1-3H3/t29?,34-/m1/s1
InChIKeyNUEOEYIPZCBQQO-VWERDZHISA-N
XLogP5.91
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.21
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-3-formyl-N-[2-(2-methylphenyl)ethyl]-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 (5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-3-formyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of (5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-3-formyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 87991043) is (5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-3-formyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for (5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-3-formyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for (5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-3-formyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is Cc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4ccccc4C)C4CC4)[C@H]4CN(C=O)CC(C3)N4)cc2)cc1C.
What is the InChIKey of (5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-3-formyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is NUEOEYIPZCBQQO-VWERDZHISA-N. The full InChI is InChI=1S/C37H42ClN3O4/c1-24-6-4-5-7-27(24)14-15-41(30-10-11-30)37(43)36-32(20-29-21-40(23-42)22-34(36)39-29)28-8-12-31(13-9-28)44-16-17-45-35-19-26(3)25(2)18-33(35)38/h4-9,12-13,18-19,23,29-30,34,39H,10-11,14-17,20-22H2,1-3H3/t29?,34-/m1/s1.
What are the key properties of (5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-3-formyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
(5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-3-formyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 628.21 g/mol, XLogP of 5.91, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-3-formyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 87991043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).