[(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone

C28H36ClN3O6 — CID 130355348

IUPAC[(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone
SMILESCOc1ccc([C@@H]2CN(C(=O)[C@@H]3COC(C)(C)O3)C[C@@]2(C)[C@@H](C)O)cc1OC1CN(c2ccc(Cl)cn2)C1
InChIInChI=1S/C28H36ClN3O6/c1-17(33)28(4)16-32(26(34)24-15-36-27(2,3)38-24)14-21(28)18-6-8-22(35-5)23(10-18)37-20-12-31(13-20)25-9-7-19(29)11-30-25/h6-11,17,20-21,24,33H,12-16H2,1-5H3/t17-,21+,24+,28+/m1/s1
InChIKeySNHHARZBFFBHMJ-WZVOHEDLSA-N
MW546.06 g/mol
LogP3.48
Rot. Bonds7

About [(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone

[(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone (PubChem CID 130355348) has the molecular formula C28H36ClN3O6 and a molecular weight of 546.06 g/mol. Its IUPAC name is [(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone
PubChem CID130355348
Molecular FormulaC28H36ClN3O6
Molecular Weight546.06 g/mol
Exact Mass545.23
IUPAC Name[(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone
SMILESCOc1ccc([C@@H]2CN(C(=O)[C@@H]3COC(C)(C)O3)C[C@@]2(C)[C@@H](C)O)cc1OC1CN(c2ccc(Cl)cn2)C1
InChIInChI=1S/C28H36ClN3O6/c1-17(33)28(4)16-32(26(34)24-15-36-27(2,3)38-24)14-21(28)18-6-8-22(35-5)23(10-18)37-20-12-31(13-20)25-9-7-19(29)11-30-25/h6-11,17,20-21,24,33H,12-16H2,1-5H3/t17-,21+,24+,28+/m1/s1
InChIKeySNHHARZBFFBHMJ-WZVOHEDLSA-N
XLogP3.48
TPSA93.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.06
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

6-[3-[5-[(3S,4S)-1-[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-4-[(1R)-1-hydroxyethyl]-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]pyridine-3-carbonitrile
CID 130359526
2-[3-[5-[(3S,4S)-1-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)-4-[(1R)-1-hydroxyethyl]-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-5-methylpyridine-4-carbonitrile
CID 154945376
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]methanone
CID 154632149
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
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-(1-hydroxyethyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]methanone
CID 154945383
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
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
(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
1,3-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-bis[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-2-one
CID 167431608
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
[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]methanone
CID 154451957

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone?
The IUPAC name of [(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone (CID 130355348) is [(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone.
What is the SMILES notation for [(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone?
The canonical SMILES for [(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone is COc1ccc([C@@H]2CN(C(=O)[C@@H]3COC(C)(C)O3)C[C@@]2(C)[C@@H](C)O)cc1OC1CN(c2ccc(Cl)cn2)C1.
What is the InChIKey of [(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone?
The InChIKey is SNHHARZBFFBHMJ-WZVOHEDLSA-N. The full InChI is InChI=1S/C28H36ClN3O6/c1-17(33)28(4)16-32(26(34)24-15-36-27(2,3)38-24)14-21(28)18-6-8-22(35-5)23(10-18)37-20-12-31(13-20)25-9-7-19(29)11-30-25/h6-11,17,20-21,24,33H,12-16H2,1-5H3/t17-,21+,24+,28+/m1/s1.
What are the key properties of [(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone?
[(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone has a molecular weight of 546.06 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone is sourced from PubChem (CID 130355348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).