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

C29H36N4O6 — CID 130359526

IUPAC6-[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
SMILESCOc1ccc([C@@H]2CN(C(=O)[C@@H]3COC(C)(C)O3)C[C@@]2(C)[C@@H](C)O)cc1OC1CN(c2ccc(C#N)cn2)C1
InChIInChI=1S/C29H36N4O6/c1-18(34)29(4)17-33(27(35)25-16-37-28(2,3)39-25)15-22(29)20-7-8-23(36-5)24(10-20)38-21-13-32(14-21)26-9-6-19(11-30)12-31-26/h6-10,12,18,21-22,25,34H,13-17H2,1-5H3/t18-,22+,25+,29+/m1/s1
InChIKeyXTXNRMZNDXHQFR-SBMZDCJSSA-N
MW536.63 g/mol
LogP2.69
Rot. Bonds7

About 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

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 (PubChem CID 130359526) has the molecular formula C29H36N4O6 and a molecular weight of 536.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID130359526
Molecular FormulaC29H36N4O6
Molecular Weight536.63 g/mol
Exact Mass536.26
IUPAC Name6-[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
SMILESCOc1ccc([C@@H]2CN(C(=O)[C@@H]3COC(C)(C)O3)C[C@@]2(C)[C@@H](C)O)cc1OC1CN(c2ccc(C#N)cn2)C1
InChIInChI=1S/C29H36N4O6/c1-18(34)29(4)17-33(27(35)25-16-37-28(2,3)39-25)15-22(29)20-7-8-23(36-5)24(10-20)38-21-13-32(14-21)26-9-6-19(11-30)12-31-26/h6-10,12,18,21-22,25,34H,13-17H2,1-5H3/t18-,22+,25+,29+/m1/s1
InChIKeyXTXNRMZNDXHQFR-SBMZDCJSSA-N
XLogP2.69
TPSA117.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

[(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
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
[(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
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
(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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc([C@@H]2CN(C(=O)[C@@H]3COC(C)(C)O3)C[C@@]2(C)[C@@H](C)O)cc1OC1CN(c2ccc(C#N)cn2)C1.
What is the InChIKey of 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?
The InChIKey is XTXNRMZNDXHQFR-SBMZDCJSSA-N. The full InChI is InChI=1S/C29H36N4O6/c1-18(34)29(4)17-33(27(35)25-16-37-28(2,3)39-25)15-22(29)20-7-8-23(36-5)24(10-20)38-21-13-32(14-21)26-9-6-19(11-30)12-31-26/h6-10,12,18,21-22,25,34H,13-17H2,1-5H3/t18-,22+,25+,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 536.63 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130359526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).