N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C36H40Cl3N3O3 — CID 67479306

IUPACN-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCOCCc1ccc(Cl)c(CN(C(=O)C2=C(c3ccc(CCOc4c(Cl)cc(C)cc4Cl)cc3)CC3CNCC2N3)C2CC2)c1
InChIInChI=1S/C36H40Cl3N3O3/c1-22-15-31(38)35(32(39)16-22)45-14-12-23-3-6-25(7-4-23)29-18-27-19-40-20-33(41-27)34(29)36(43)42(28-8-9-28)21-26-17-24(11-13-44-2)5-10-30(26)37/h3-7,10,15-17,27-28,33,40-41H,8-9,11-14,18-21H2,1-2H3
InChIKeyHIPUUIIHSISQLX-UHFFFAOYSA-N
MW669.09 g/mol
LogP7.04
Rot. Bonds12

About N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 67479306) has the molecular formula C36H40Cl3N3O3 and a molecular weight of 669.09 g/mol. Its IUPAC name is N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound NameN-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID67479306
Molecular FormulaC36H40Cl3N3O3
Molecular Weight669.09 g/mol
Exact Mass667.21
IUPAC NameN-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCOCCc1ccc(Cl)c(CN(C(=O)C2=C(c3ccc(CCOc4c(Cl)cc(C)cc4Cl)cc3)CC3CNCC2N3)C2CC2)c1
InChIInChI=1S/C36H40Cl3N3O3/c1-22-15-31(38)35(32(39)16-22)45-14-12-23-3-6-25(7-4-23)29-18-27-19-40-20-33(41-27)34(29)36(43)42(28-8-9-28)21-26-17-24(11-13-44-2)5-10-30(26)37/h3-7,10,15-17,27-28,33,40-41H,8-9,11-14,18-21H2,1-2H3
InChIKeyHIPUUIIHSISQLX-UHFFFAOYSA-N
XLogP7.04
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.09
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 67479306) is N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is COCCc1ccc(Cl)c(CN(C(=O)C2=C(c3ccc(CCOc4c(Cl)cc(C)cc4Cl)cc3)CC3CNCC2N3)C2CC2)c1.
What is the InChIKey of N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is HIPUUIIHSISQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40Cl3N3O3/c1-22-15-31(38)35(32(39)16-22)45-14-12-23-3-6-25(7-4-23)29-18-27-19-40-20-33(41-27)34(29)36(43)42(28-8-9-28)21-26-17-24(11-13-44-2)5-10-30(26)37/h3-7,10,15-17,27-28,33,40-41H,8-9,11-14,18-21H2,1-2H3.
What are the key properties of N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 669.09 g/mol, XLogP of 7.04, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 67479306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).