7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C36H41ClF2N4O4 — CID 11763784

IUPAC7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCc1c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CNCC2N3)C2CC2)ccnc1OCCCO
InChIInChI=1S/C36H41ClF2N4O4/c1-22-25(13-14-41-35(22)47-17-3-15-44)21-43(27-9-10-27)36(45)32-28(18-26-19-40-20-31(32)42-26)24-7-5-23(6-8-24)4-2-16-46-34-30(39)12-11-29(38)33(34)37/h5-8,11-14,26-27,31,40,42,44H,2-4,9-10,15-21H2,1H3
InChIKeyNZDKBCMUJJGKHF-UHFFFAOYSA-N
MW667.20 g/mol
LogP5.37
Rot. Bonds14

About 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 11763784) has the molecular formula C36H41ClF2N4O4 and a molecular weight of 667.20 g/mol. Its IUPAC name is 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID11763784
Molecular FormulaC36H41ClF2N4O4
Molecular Weight667.20 g/mol
Exact Mass666.28
IUPAC Name7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCc1c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CNCC2N3)C2CC2)ccnc1OCCCO
InChIInChI=1S/C36H41ClF2N4O4/c1-22-25(13-14-41-35(22)47-17-3-15-44)21-43(27-9-10-27)36(45)32-28(18-26-19-40-20-31(32)42-26)24-7-5-23(6-8-24)4-2-16-46-34-30(39)12-11-29(38)33(34)37/h5-8,11-14,26-27,31,40,42,44H,2-4,9-10,15-21H2,1H3
InChIKeyNZDKBCMUJJGKHF-UHFFFAOYSA-N
XLogP5.37
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.20
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 11763784) is 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is Cc1c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CNCC2N3)C2CC2)ccnc1OCCCO.
What is the InChIKey of 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is NZDKBCMUJJGKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClF2N4O4/c1-22-25(13-14-41-35(22)47-17-3-15-44)21-43(27-9-10-27)36(45)32-28(18-26-19-40-20-31(32)42-26)24-7-5-23(6-8-24)4-2-16-46-34-30(39)12-11-29(38)33(34)37/h5-8,11-14,26-27,31,40,42,44H,2-4,9-10,15-21H2,1H3.
What are the key properties of 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 667.20 g/mol, XLogP of 5.37, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 11763784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).