(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

C29H39N3O5 — CID 163413548

About (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

(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 (PubChem CID 163413548) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 163413548
• Molecular Formula: C29H39N3O5
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.29
• IUPAC Name: (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
• SMILES: CC[C@H](O)C(=O)N1C[C@@H](c2ccc(OC)c(OC3CN(c4ccc(C5CC5)cn4)C3)c2)[C@](C)([C@@H](C)O)C1
• InChI: InChI=1S/C29H39N3O5/c1-5-24(34)28(35)32-16-23(29(3,17-32)18(2)33)20-8-10-25(36-4)26(12-20)37-22-14-31(15-22)27-11-9-21(13-30-27)19-6-7-19/h8-13,18-19,22-24,33-34H,5-7,14-17H2,1-4H3/t18-,23+,24+,29+/m1/s1
• InChIKey: ACMXBFZNJZXRHZ-ZWFZWHLUSA-N
• XLogP: 3.32
• TPSA: 95.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC[C@H](O)C(=O)N1C[C@@H](c2ccc(OC)c(OC3CN(c4ccc(C5CC5)cn4)C3)c2)[C@](C)([C@@H](C)O)C1.

What is the InChIKey of (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?

The InChIKey is ACMXBFZNJZXRHZ-ZWFZWHLUSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-5-24(34)28(35)32-16-23(29(3,17-32)18(2)33)20-8-10-25(36-4)26(12-20)37-22-14-31(15-22)27-11-9-21(13-30-27)19-6-7-19/h8-13,18-19,22-24,33-34H,5-7,14-17H2,1-4H3/t18-,23+,24+,29+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 509.65 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 163413548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).