N-cyclopropyl-1-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C34H37Cl2N3O5 — CID 142825476

IUPACN-cyclopropyl-1-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCOc1cc(CN(C(=O)C2=CCC3(c4ccc(OCCOc5cccc(Cl)c5Cl)cc4)CNCC2N3)C2CC2)cc(OC)c1
InChIInChI=1S/C34H37Cl2N3O5/c1-41-26-16-22(17-27(18-26)42-2)20-39(24-8-9-24)33(40)28-12-13-34(21-37-19-30(28)38-34)23-6-10-25(11-7-23)43-14-15-44-31-5-3-4-29(35)32(31)36/h3-7,10-12,16-18,24,30,37-38H,8-9,13-15,19-21H2,1-2H3
InChIKeyZLZZPZQEKIFIMP-UHFFFAOYSA-N
MW638.59 g/mol
LogP5.75
Rot. Bonds12

About N-cyclopropyl-1-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

N-cyclopropyl-1-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 142825476) has the molecular formula C34H37Cl2N3O5 and a molecular weight of 638.59 g/mol. Its IUPAC name is N-cyclopropyl-1-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-1-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID142825476
Molecular FormulaC34H37Cl2N3O5
Molecular Weight638.59 g/mol
Exact Mass637.21
IUPAC NameN-cyclopropyl-1-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCOc1cc(CN(C(=O)C2=CCC3(c4ccc(OCCOc5cccc(Cl)c5Cl)cc4)CNCC2N3)C2CC2)cc(OC)c1
InChIInChI=1S/C34H37Cl2N3O5/c1-41-26-16-22(17-27(18-26)42-2)20-39(24-8-9-24)33(40)28-12-13-34(21-37-19-30(28)38-34)23-6-10-25(11-7-23)43-14-15-44-31-5-3-4-29(35)32(31)36/h3-7,10-12,16-18,24,30,37-38H,8-9,13-15,19-21H2,1-2H3
InChIKeyZLZZPZQEKIFIMP-UHFFFAOYSA-N
XLogP5.75
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.59
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-cyclopropyl-1-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of N-cyclopropyl-1-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 142825476) is N-cyclopropyl-1-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for N-cyclopropyl-1-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for N-cyclopropyl-1-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is COc1cc(CN(C(=O)C2=CCC3(c4ccc(OCCOc5cccc(Cl)c5Cl)cc4)CNCC2N3)C2CC2)cc(OC)c1.
What is the InChIKey of N-cyclopropyl-1-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is ZLZZPZQEKIFIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37Cl2N3O5/c1-41-26-16-22(17-27(18-26)42-2)20-39(24-8-9-24)33(40)28-12-13-34(21-37-19-30(28)38-34)23-6-10-25(11-7-23)43-14-15-44-31-5-3-4-29(35)32(31)36/h3-7,10-12,16-18,24,30,37-38H,8-9,13-15,19-21H2,1-2H3.
What are the key properties of N-cyclopropyl-1-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
N-cyclopropyl-1-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 638.59 g/mol, XLogP of 5.75, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 142825476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).