(2S)-1-[(3S,4S)-4-[3-[1-(3-cyclopropyl-3,4-dihydropyridin-6-yl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one

C28H39N3O6 — CID 163411949

IUPAC(2S)-1-[(3S,4S)-4-[3-[1-(3-cyclopropyl-3,4-dihydropyridin-6-yl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one
SMILESCOc1ccc([C@@H]2CN(C(=O)[C@@H](O)CO)C[C@@]2(C)[C@@H](C)O)cc1OC1CN(C2=CCC(C3CC3)C=N2)C1
InChIInChI=1S/C28H39N3O6/c1-17(33)28(2)16-31(27(35)23(34)15-32)14-22(28)19-6-8-24(36-3)25(10-19)37-21-12-30(13-21)26-9-7-20(11-29-26)18-4-5-18/h6,8-11,17-18,20-23,32-34H,4-5,7,12-16H2,1-3H3/t17-,20?,22+,23+,28+/m1/s1
InChIKeyABGABQFNFSDTOV-KSLFUVFRSA-N
MW513.64 g/mol
LogP1.77
Rot. Bonds9

About (2S)-1-[(3S,4S)-4-[3-[1-(3-cyclopropyl-3,4-dihydropyridin-6-yl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one

(2S)-1-[(3S,4S)-4-[3-[1-(3-cyclopropyl-3,4-dihydropyridin-6-yl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one (PubChem CID 163411949) has the molecular formula C28H39N3O6 and a molecular weight of 513.64 g/mol. Its IUPAC name is (2S)-1-[(3S,4S)-4-[3-[1-(3-cyclopropyl-3,4-dihydropyridin-6-yl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3S,4S)-4-[3-[1-(3-cyclopropyl-3,4-dihydropyridin-6-yl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one
PubChem CID163411949
Molecular FormulaC28H39N3O6
Molecular Weight513.64 g/mol
Exact Mass513.28
IUPAC Name(2S)-1-[(3S,4S)-4-[3-[1-(3-cyclopropyl-3,4-dihydropyridin-6-yl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one
SMILESCOc1ccc([C@@H]2CN(C(=O)[C@@H](O)CO)C[C@@]2(C)[C@@H](C)O)cc1OC1CN(C2=CCC(C3CC3)C=N2)C1
InChIInChI=1S/C28H39N3O6/c1-17(33)28(2)16-31(27(35)23(34)15-32)14-22(28)19-6-8-24(36-3)25(10-19)37-21-12-30(13-21)26-9-7-20(11-29-26)18-4-5-18/h6,8-11,17-18,20-23,32-34H,4-5,7,12-16H2,1-3H3/t17-,20?,22+,23+,28+/m1/s1
InChIKeyABGABQFNFSDTOV-KSLFUVFRSA-N
XLogP1.77
TPSA115.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[(3S,4S)-4-[3-[1-(3-cyclopropyl-3,4-dihydropyridin-6-yl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one with MolForge

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Related Compounds

(2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one
CID 154632138
1-[(3S,4S)-4-[3-[1-(5-cyclopropyl-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one
CID 154945341
2,3-dihydroxy-1-[(3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-(5-methyl-2-pyridinyl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one
CID 135259737
(2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1-pyridin-3-ylazetidin-3-yl)oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one
CID 130337769
1-[(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one
CID 118946335
2,3-dihydroxy-1-[(3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one
CID 154945354
1-[(3S,4S)-4-[3-[1-(4-chloro-5-methyl-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one
CID 154945331
2,3-dihydroxy-1-[(3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-(3-methyl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one
CID 175031657
6-[3-[5-[(3S,4S)-1-(2,3-dihydroxypropanoyl)-4-(1-hydroxyethyl)-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-3-methylpyridine-2-carbonitrile
CID 175036055
6-[3-[5-[(3S,4S)-1-(2,3-dihydroxypropanoyl)-4-(1-hydroxyethyl)-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-4-methylpyridine-3-carboxylic acid;nitrous acid
CID 154945410
(2S)-1-[(3S,4S)-4-[3-[1-(5-cyclopropyl-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxybutan-1-one
CID 163413548
2-hydroxy-1-[3-(1-hydroxyethyl)-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]ethanone
CID 22246547

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S,4S)-4-[3-[1-(3-cyclopropyl-3,4-dihydropyridin-6-yl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one?
The IUPAC name of (2S)-1-[(3S,4S)-4-[3-[1-(3-cyclopropyl-3,4-dihydropyridin-6-yl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one (CID 163411949) is (2S)-1-[(3S,4S)-4-[3-[1-(3-cyclopropyl-3,4-dihydropyridin-6-yl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one.
What is the SMILES notation for (2S)-1-[(3S,4S)-4-[3-[1-(3-cyclopropyl-3,4-dihydropyridin-6-yl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one?
The canonical SMILES for (2S)-1-[(3S,4S)-4-[3-[1-(3-cyclopropyl-3,4-dihydropyridin-6-yl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one is COc1ccc([C@@H]2CN(C(=O)[C@@H](O)CO)C[C@@]2(C)[C@@H](C)O)cc1OC1CN(C2=CCC(C3CC3)C=N2)C1.
What is the InChIKey of (2S)-1-[(3S,4S)-4-[3-[1-(3-cyclopropyl-3,4-dihydropyridin-6-yl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one?
The InChIKey is ABGABQFNFSDTOV-KSLFUVFRSA-N. The full InChI is InChI=1S/C28H39N3O6/c1-17(33)28(2)16-31(27(35)23(34)15-32)14-22(28)19-6-8-24(36-3)25(10-19)37-21-12-30(13-21)26-9-7-20(11-29-26)18-4-5-18/h6,8-11,17-18,20-23,32-34H,4-5,7,12-16H2,1-3H3/t17-,20?,22+,23+,28+/m1/s1.
What are the key properties of (2S)-1-[(3S,4S)-4-[3-[1-(3-cyclopropyl-3,4-dihydropyridin-6-yl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one?
(2S)-1-[(3S,4S)-4-[3-[1-(3-cyclopropyl-3,4-dihydropyridin-6-yl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one has a molecular weight of 513.64 g/mol, XLogP of 1.77, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S,4S)-4-[3-[1-(3-cyclopropyl-3,4-dihydropyridin-6-yl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one is sourced from PubChem (CID 163411949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).