(1R,5S)-N-cyclopropyl-N-[[2,3-dichloro-5-(3-methoxypropyl)phenyl]methyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C37H41Cl4N3O4 — CID 67148324

IUPAC(1R,5S)-N-cyclopropyl-N-[[2,3-dichloro-5-(3-methoxypropyl)phenyl]methyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCOCCCc1cc(Cl)c(Cl)c(CN(C(=O)C2=C(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)C[C@@H]3CNC[C@H]2N3)C2CC2)c1
InChIInChI=1S/C37H41Cl4N3O4/c1-22-14-31(39)36(32(40)15-22)48-13-12-47-28-9-5-24(6-10-28)29-18-26-19-42-20-33(43-26)34(29)37(45)44(27-7-8-27)21-25-16-23(4-3-11-46-2)17-30(38)35(25)41/h5-6,9-10,14-17,26-27,33,42-43H,3-4,7-8,11-13,18-21H2,1-2H3/t26-,33-/m1/s1
InChIKeyIPALMSJTRXNANX-UTONBFNKSA-N
MW733.56 g/mol
LogP7.92
Rot. Bonds14

About (1R,5S)-N-cyclopropyl-N-[[2,3-dichloro-5-(3-methoxypropyl)phenyl]methyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

(1R,5S)-N-cyclopropyl-N-[[2,3-dichloro-5-(3-methoxypropyl)phenyl]methyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 67148324) has the molecular formula C37H41Cl4N3O4 and a molecular weight of 733.56 g/mol. Its IUPAC name is (1R,5S)-N-cyclopropyl-N-[[2,3-dichloro-5-(3-methoxypropyl)phenyl]methyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,5S)-N-cyclopropyl-N-[[2,3-dichloro-5-(3-methoxypropyl)phenyl]methyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID67148324
Molecular FormulaC37H41Cl4N3O4
Molecular Weight733.56 g/mol
Exact Mass731.19
IUPAC Name(1R,5S)-N-cyclopropyl-N-[[2,3-dichloro-5-(3-methoxypropyl)phenyl]methyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCOCCCc1cc(Cl)c(Cl)c(CN(C(=O)C2=C(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)C[C@@H]3CNC[C@H]2N3)C2CC2)c1
InChIInChI=1S/C37H41Cl4N3O4/c1-22-14-31(39)36(32(40)15-22)48-13-12-47-28-9-5-24(6-10-28)29-18-26-19-42-20-33(43-26)34(29)37(45)44(27-7-8-27)21-25-16-23(4-3-11-46-2)17-30(38)35(25)41/h5-6,9-10,14-17,26-27,33,42-43H,3-4,7-8,11-13,18-21H2,1-2H3/t26-,33-/m1/s1
InChIKeyIPALMSJTRXNANX-UTONBFNKSA-N
XLogP7.92
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.56
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,5S)-N-cyclopropyl-N-[[2,3-dichloro-5-(3-methoxypropyl)phenyl]methyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-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)-N-cyclopropyl-N-[[2,3-dichloro-5-(3-methoxypropyl)phenyl]methyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of (1R,5S)-N-cyclopropyl-N-[[2,3-dichloro-5-(3-methoxypropyl)phenyl]methyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 67148324) is (1R,5S)-N-cyclopropyl-N-[[2,3-dichloro-5-(3-methoxypropyl)phenyl]methyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for (1R,5S)-N-cyclopropyl-N-[[2,3-dichloro-5-(3-methoxypropyl)phenyl]methyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for (1R,5S)-N-cyclopropyl-N-[[2,3-dichloro-5-(3-methoxypropyl)phenyl]methyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is COCCCc1cc(Cl)c(Cl)c(CN(C(=O)C2=C(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)C[C@@H]3CNC[C@H]2N3)C2CC2)c1.
What is the InChIKey of (1R,5S)-N-cyclopropyl-N-[[2,3-dichloro-5-(3-methoxypropyl)phenyl]methyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is IPALMSJTRXNANX-UTONBFNKSA-N. The full InChI is InChI=1S/C37H41Cl4N3O4/c1-22-14-31(39)36(32(40)15-22)48-13-12-47-28-9-5-24(6-10-28)29-18-26-19-42-20-33(43-26)34(29)37(45)44(27-7-8-27)21-25-16-23(4-3-11-46-2)17-30(38)35(25)41/h5-6,9-10,14-17,26-27,33,42-43H,3-4,7-8,11-13,18-21H2,1-2H3/t26-,33-/m1/s1.
What are the key properties of (1R,5S)-N-cyclopropyl-N-[[2,3-dichloro-5-(3-methoxypropyl)phenyl]methyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
(1R,5S)-N-cyclopropyl-N-[[2,3-dichloro-5-(3-methoxypropyl)phenyl]methyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 733.56 g/mol, XLogP of 7.92, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-cyclopropyl-N-[[2,3-dichloro-5-(3-methoxypropyl)phenyl]methyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 67148324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).