(1R,5S)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-methoxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide

C37H42ClF2N3O4 — CID 90958623

IUPAC(1R,5S)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-methoxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide
SMILESCOCCCOc1nccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C[C@@H]3CC[C@H]2N3)C2CC2)c1C
InChIInChI=1S/C37H42ClF2N3O4/c1-23-26(16-17-41-36(23)47-20-4-18-45-2)22-43(28-11-12-28)37(44)33-29(21-27-10-15-32(33)42-27)25-8-6-24(7-9-25)5-3-19-46-35-31(40)14-13-30(39)34(35)38/h6-9,13-14,16-17,27-28,32,42H,3-5,10-12,15,18-22H2,1-2H3/t27-,32+/m0/s1
InChIKeyUDRVSRWUHYHKMF-QVWWMRLHSA-N
MW666.21 g/mol
LogP7.22
Rot. Bonds15

About (1R,5S)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-methoxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide

(1R,5S)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-methoxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide (PubChem CID 90958623) has the molecular formula C37H42ClF2N3O4 and a molecular weight of 666.21 g/mol. Its IUPAC name is (1R,5S)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-methoxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,5S)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-methoxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide
PubChem CID90958623
Molecular FormulaC37H42ClF2N3O4
Molecular Weight666.21 g/mol
Exact Mass665.28
IUPAC Name(1R,5S)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-methoxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide
SMILESCOCCCOc1nccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C[C@@H]3CC[C@H]2N3)C2CC2)c1C
InChIInChI=1S/C37H42ClF2N3O4/c1-23-26(16-17-41-36(23)47-20-4-18-45-2)22-43(28-11-12-28)37(44)33-29(21-27-10-15-32(33)42-27)25-8-6-24(7-9-25)5-3-19-46-35-31(40)14-13-30(39)34(35)38/h6-9,13-14,16-17,27-28,32,42H,3-5,10-12,15,18-22H2,1-2H3/t27-,32+/m0/s1
InChIKeyUDRVSRWUHYHKMF-QVWWMRLHSA-N
XLogP7.22
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.21
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,5S)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-methoxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide with MolForge

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Related Compounds

(1R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 142678623
N-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 85083554
9-O-[2-(2-hydroxyethoxy)ethyl] 3-O-[2-(2-nitrooxyethoxy)ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-methoxyethoxy)-3-methyl-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;nobelium
CID 59391971
N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methylsulfonyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 85149808
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
(1R,5S)-3-(3-aminopropanoyl)-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 91526119
(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
3-[4-[3-(2-chloro-3,5-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-7-(hydroxymethyl)-N-[(3-methoxy-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide
CID 11388176
(1R,5R)-3-acetyl-7-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 24742817
(1R,3R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
CID 90878749
3-[4-[3-(2-chloro-3,5-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-7-[(dimethylamino)methyl]-N-[(3-methoxy-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide
CID 11331361
5-[6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid
CID 69304562

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-methoxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide?
The IUPAC name of (1R,5S)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-methoxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide (CID 90958623) is (1R,5S)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-methoxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide.
What is the SMILES notation for (1R,5S)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-methoxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide?
The canonical SMILES for (1R,5S)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-methoxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide is COCCCOc1nccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C[C@@H]3CC[C@H]2N3)C2CC2)c1C.
What is the InChIKey of (1R,5S)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-methoxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide?
The InChIKey is UDRVSRWUHYHKMF-QVWWMRLHSA-N. The full InChI is InChI=1S/C37H42ClF2N3O4/c1-23-26(16-17-41-36(23)47-20-4-18-45-2)22-43(28-11-12-28)37(44)33-29(21-27-10-15-32(33)42-27)25-8-6-24(7-9-25)5-3-19-46-35-31(40)14-13-30(39)34(35)38/h6-9,13-14,16-17,27-28,32,42H,3-5,10-12,15,18-22H2,1-2H3/t27-,32+/m0/s1.
What are the key properties of (1R,5S)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-methoxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide?
(1R,5S)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-methoxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide has a molecular weight of 666.21 g/mol, XLogP of 7.22, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-methoxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide is sourced from PubChem (CID 90958623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).