(6-chloro-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C24H30ClN3O3 — CID 58589174

IUPAC(6-chloro-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1c(OCCCO)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(Cl)nc2)c1C
InChIInChI=1S/C24H30ClN3O3/c1-15-16(2)22(31-10-4-9-29)7-6-21(15)17(3)27-13-20-11-19(27)14-28(20)24(30)18-5-8-23(25)26-12-18/h5-8,12,17,19-20,29H,4,9-11,13-14H2,1-3H3/t17-,19+,20+/m0/s1
InChIKeyIPGHAQDEKDSVRV-DFQSSKMNSA-N
MW443.98 g/mol
LogP3.77
Rot. Bonds7

About (6-chloro-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

(6-chloro-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 58589174) has the molecular formula C24H30ClN3O3 and a molecular weight of 443.98 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID58589174
Molecular FormulaC24H30ClN3O3
Molecular Weight443.98 g/mol
Exact Mass443.20
IUPAC Name(6-chloro-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1c(OCCCO)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(Cl)nc2)c1C
InChIInChI=1S/C24H30ClN3O3/c1-15-16(2)22(31-10-4-9-29)7-6-21(15)17(3)27-13-20-11-19(27)14-28(20)24(30)18-5-8-23(25)26-12-18/h5-8,12,17,19-20,29H,4,9-11,13-14H2,1-3H3/t17-,19+,20+/m0/s1
InChIKeyIPGHAQDEKDSVRV-DFQSSKMNSA-N
XLogP3.77
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(6-chloro-3-pyridinyl)-[(1S)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 143169362
[(1R,4R)-5-[(1S)-1-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 58588638
6-chloropyridine-3-carbonyl chloride;(6-chloro-3-pyridinyl)-[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;dichloromethane;(1S,4S)-2-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane
CID 159757207
(6-ethyl-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-[(3S)-3-hydroxybutoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 58588838
[(1R,4R)-5-[(1S)-1-[4-[(3R)-3-hydroxybutoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 58588773
[(1R,4R)-5-[(1S)-1-(4-ethoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 58589019
[(1R,4R)-5-[(1S)-1-[4-(2-hydroxy-2-methylpropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 58588786
[(1S,4S)-5-[(1R)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-methylsulfanyl-3-pyridinyl)methanone
CID 69444819
[(1R,4R)-5-[(1S)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-methylsulfanyl-3-pyridinyl)methanone
CID 58928339
[(1S,4S)-5-[(1R)-1-[4-(3-methoxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 90826895
[(1R,4R)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 58588923
2-[2,3-dimethyl-4-[(1S)-1-[(1R,4R)-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]-N,N-dimethylacetamide
CID 58588895

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of (6-chloro-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 58589174) is (6-chloro-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for (6-chloro-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for (6-chloro-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is Cc1c(OCCCO)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(Cl)nc2)c1C.
What is the InChIKey of (6-chloro-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is IPGHAQDEKDSVRV-DFQSSKMNSA-N. The full InChI is InChI=1S/C24H30ClN3O3/c1-15-16(2)22(31-10-4-9-29)7-6-21(15)17(3)27-13-20-11-19(27)14-28(20)24(30)18-5-8-23(25)26-12-18/h5-8,12,17,19-20,29H,4,9-11,13-14H2,1-3H3/t17-,19+,20+/m0/s1.
What are the key properties of (6-chloro-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
(6-chloro-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 443.98 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 58589174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).