3-[3-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidin-1-yl]-6-propoxypyridine-2-carbonitrile

C24H29N3O3 — CID 161374342

IUPAC3-[3-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidin-1-yl]-6-propoxypyridine-2-carbonitrile
SMILESCCCOc1ccc(N2CCC(Oc3ccc([C@H](C)CC(C)=O)cc3)C2)c(C#N)n1
InChIInChI=1S/C24H29N3O3/c1-4-13-29-24-10-9-23(22(15-25)26-24)27-12-11-21(16-27)30-20-7-5-19(6-8-20)17(2)14-18(3)28/h5-10,17,21H,4,11-14,16H2,1-3H3/t17-,21?/m1/s1
InChIKeyVQWMSOZRRJYIKD-OQHSHRKDSA-N
MW407.51 g/mol
LogP4.48
Rot. Bonds9

About 3-[3-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidin-1-yl]-6-propoxypyridine-2-carbonitrile

3-[3-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidin-1-yl]-6-propoxypyridine-2-carbonitrile (PubChem CID 161374342) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 3-[3-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidin-1-yl]-6-propoxypyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[3-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidin-1-yl]-6-propoxypyridine-2-carbonitrile
PubChem CID161374342
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name3-[3-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidin-1-yl]-6-propoxypyridine-2-carbonitrile
SMILESCCCOc1ccc(N2CCC(Oc3ccc([C@H](C)CC(C)=O)cc3)C2)c(C#N)n1
InChIInChI=1S/C24H29N3O3/c1-4-13-29-24-10-9-23(22(15-25)26-24)27-12-11-21(16-27)30-20-7-5-19(6-8-20)17(2)14-18(3)28/h5-10,17,21H,4,11-14,16H2,1-3H3/t17-,21?/m1/s1
InChIKeyVQWMSOZRRJYIKD-OQHSHRKDSA-N
XLogP4.48
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidin-1-yl]-6-propoxypyridine-2-carbonitrile with MolForge

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Related Compounds

(4R)-4-[4-[1-(5-methyl-2-propoxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 157334363
N-[1-[4-[1-(2-cyano-6-propoxy-3-pyridinyl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123514893
(4R)-4-[4-[1-(3-fluoro-5-propoxy-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158599945
6-[(2,2-difluorocyclopropyl)methoxy]-3-[3-[4-(1-oxopropan-2-yl)phenoxy]pyrrolidin-1-yl]pyridine-2-carbonitrile
CID 134372192
(4R)-4-[4-[1-[2-fluoro-4-(2-methoxyethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 153169982
(4R)-4-[4-[(3R)-1-(5-ethoxypyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158443898
(4R)-4-[4-[1-(2-propoxypyrimidin-4-yl)azetidin-3-yl]oxyphenyl]pentan-2-one
CID 148584743
(4R)-4-[4-[(3R)-1-[3-methoxy-2-[methyl(propyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 160914417
(4R)-4-[4-[1-(6-methylsulfanyl-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 161006415
(4R)-4-[4-[(3R)-1-[2-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158709776
(4R)-4-[4-[1-[5-(2-cyclopropylethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 149470737
(4R)-4-[4-[(3R)-1-[3-chloro-2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158505412

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidin-1-yl]-6-propoxypyridine-2-carbonitrile?
The IUPAC name of 3-[3-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidin-1-yl]-6-propoxypyridine-2-carbonitrile (CID 161374342) is 3-[3-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidin-1-yl]-6-propoxypyridine-2-carbonitrile.
What is the SMILES notation for 3-[3-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidin-1-yl]-6-propoxypyridine-2-carbonitrile?
The canonical SMILES for 3-[3-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidin-1-yl]-6-propoxypyridine-2-carbonitrile is CCCOc1ccc(N2CCC(Oc3ccc([C@H](C)CC(C)=O)cc3)C2)c(C#N)n1.
What is the InChIKey of 3-[3-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidin-1-yl]-6-propoxypyridine-2-carbonitrile?
The InChIKey is VQWMSOZRRJYIKD-OQHSHRKDSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-4-13-29-24-10-9-23(22(15-25)26-24)27-12-11-21(16-27)30-20-7-5-19(6-8-20)17(2)14-18(3)28/h5-10,17,21H,4,11-14,16H2,1-3H3/t17-,21?/m1/s1.
What are the key properties of 3-[3-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidin-1-yl]-6-propoxypyridine-2-carbonitrile?
3-[3-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidin-1-yl]-6-propoxypyridine-2-carbonitrile has a molecular weight of 407.51 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidin-1-yl]-6-propoxypyridine-2-carbonitrile is sourced from PubChem (CID 161374342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).