1-(5-chloro-2-pyridinyl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide

C25H31ClN4O4 — CID 118058059

About 1-(5-chloro-2-pyridinyl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide

1-(5-chloro-2-pyridinyl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (PubChem CID 118058059) has the molecular formula C25H31ClN4O4 and a molecular weight of 487.00 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(5-chloro-2-pyridinyl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
• PubChem CID: 118058059
• Molecular Formula: C25H31ClN4O4
• Molecular Weight: 487.00 g/mol
• Exact Mass: 486.20
• IUPAC Name: 1-(5-chloro-2-pyridinyl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
• SMILES: O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)C1CCN(c2ccc(Cl)cn2)C1
• InChI: InChI=1S/C25H31ClN4O4/c26-19-4-6-23(27-14-19)30-10-7-18(15-30)25(32)28-20(16-29-8-1-2-9-29)24(31)17-3-5-21-22(13-17)34-12-11-33-21/h3-6,13-14,18,20,24,31H,1-2,7-12,15-16H2,(H,28,32)/t18?,20-,24-/m1/s1
• InChIKey: HLMQSWDJQPOGJX-YIDNPFNZSA-N
• XLogP: 2.65
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.00
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?

The IUPAC name of 1-(5-chloro-2-pyridinyl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (CID 118058059) is 1-(5-chloro-2-pyridinyl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for 1-(5-chloro-2-pyridinyl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)C1CCN(c2ccc(Cl)cn2)C1.

What is the InChIKey of 1-(5-chloro-2-pyridinyl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?

The InChIKey is HLMQSWDJQPOGJX-YIDNPFNZSA-N. The full InChI is InChI=1S/C25H31ClN4O4/c26-19-4-6-23(27-14-19)30-10-7-18(15-30)25(32)28-20(16-29-8-1-2-9-29)24(31)17-3-5-21-22(13-17)34-12-11-33-21/h3-6,13-14,18,20,24,31H,1-2,7-12,15-16H2,(H,28,32)/t18?,20-,24-/m1/s1.

What are the key properties of 1-(5-chloro-2-pyridinyl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?

1-(5-chloro-2-pyridinyl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 487.00 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2-pyridinyl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118058059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).