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

C26H34ClN3O6 — CID 154945331

About 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

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 (PubChem CID 154945331) has the molecular formula C26H34ClN3O6 and a molecular weight of 520.03 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 154945331
• Molecular Formula: C26H34ClN3O6
• Molecular Weight: 520.03 g/mol
• Exact Mass: 519.21
• IUPAC Name: 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
• SMILES: COc1ccc([C@@H]2CN(C(=O)C(O)CO)C[C@@]2(C)C(C)O)cc1OC1CN(c2cc(Cl)c(C)cn2)C1
• InChI: InChI=1S/C26H34ClN3O6/c1-15-9-28-24(8-20(15)27)29-10-18(11-29)36-23-7-17(5-6-22(23)35-4)19-12-30(25(34)21(33)13-31)14-26(19,3)16(2)32/h5-9,16,18-19,21,31-33H,10-14H2,1-4H3/t16?,19-,21?,26-/m0/s1
• InChIKey: WDTNGLXKJAYGST-NFCHOOEYSA-N
• XLogP: 1.99
• TPSA: 115.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.03
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc([C@@H]2CN(C(=O)C(O)CO)C[C@@]2(C)C(C)O)cc1OC1CN(c2cc(Cl)c(C)cn2)C1.

What is the InChIKey of 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?

The InChIKey is WDTNGLXKJAYGST-NFCHOOEYSA-N. The full InChI is InChI=1S/C26H34ClN3O6/c1-15-9-28-24(8-20(15)27)29-10-18(11-29)36-23-7-17(5-6-22(23)35-4)19-12-30(25(34)21(33)13-31)14-26(19,3)16(2)32/h5-9,16,18-19,21,31-33H,10-14H2,1-4H3/t16?,19-,21?,26-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 520.03 g/mol, XLogP of 1.99, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 154945331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).