2-[2-(propan-2-yloxymethyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;bis((2R)-2-(2-propan-2-yloxy-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid);bis((2S)-2-(2-propan-2-yloxy-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid)

C139H194N16O16 — CID 159251752

About 2-[2-(propan-2-yloxymethyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;bis((2R)-2-(2-propan-2-yloxy-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid);bis((2S)-2-(2-propan-2-yloxy-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid)

2-[2-(propan-2-yloxymethyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;bis((2R)-2-(2-propan-2-yloxy-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid);bis((2S)-2-(2-propan-2-yloxy-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid) (PubChem CID 159251752) has the molecular formula C139H194N16O16 and a molecular weight of 2345.18 g/mol. Its IUPAC name is 2-[2-(propan-2-yloxymethyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;bis((2R)-2-(2-propan-2-yloxy-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid);bis((2S)-2-(2-propan-2-yloxy-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid).

Molecular Properties

• Compound Name: 2-[2-(propan-2-yloxymethyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;bis((2R)-2-(2-propan-2-yloxy-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid);bis((2S)-2-(2-propan-2-yloxy-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid)
• PubChem CID: 159251752
• Molecular Formula: C139H194N16O16
• Molecular Weight: 2345.18 g/mol
• Exact Mass: 2343.49
• IUPAC Name: 2-[2-(propan-2-yloxymethyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;bis((2R)-2-(2-propan-2-yloxy-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid);bis((2S)-2-(2-propan-2-yloxy-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid)
• SMILES: CC(C)OCc1ncccc1C(C(=O)O)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.CC(C)Oc1ncccc1[C@@H](C(=O)O)N1CC[C@@H](CCCCCc2ccc3c(n2)CCCC3)C1.CC(C)Oc1ncccc1[C@@H](C(=O)O)N1CC[C@@H](CCCCCc2ccc3c(n2)CCCC3)C1.CC(C)Oc1ncccc1[C@H](C(=O)O)N1CC[C@@H](CCCCCc2ccc3c(n2)CCCC3)C1.CC(C)Oc1ncccc1[C@H](C(=O)O)N1CC[C@@H](CCCCCc2ccc3c(n2)CCCC3)C1
• InChI: InChI=1S/4C28H39N3O3.C27H38N4O4/c4*1-20(2)34-27-24(12-8-17-29-27)26(28(32)33)31-18-16-21(19-31)9-4-3-5-11-23-15-14-22-10-6-7-13-25(22)30-23;1-19(2)35-18-24-23(9-6-13-28-24)25(27(32)33)31-15-12-22(17-31)34-16-4-3-8-21-11-10-20-7-5-14-29-26(20)30-21/h4*8,12,14-15,17,20-21,26H,3-7,9-11,13,16,18-19H2,1-2H3,(H,32,33);6,9-11,13,19,22,25H,3-5,7-8,12,14-18H2,1-2H3,(H,29,30)(H,32,33)/t2*21-,26+;2*21-,26-;22-,25?/m11111/s1
• InChIKey: KVJPFDZXXJAFIX-FHPANGNUSA-N
• XLogP: 25.57
• TPSA: 399.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 56
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2345.18
LogP ≤ 5	25.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(propan-2-yloxymethyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;bis((2R)-2-(2-propan-2-yloxy-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid);bis((2S)-2-(2-propan-2-yloxy-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid)?

The IUPAC name of 2-[2-(propan-2-yloxymethyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;bis((2R)-2-(2-propan-2-yloxy-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid);bis((2S)-2-(2-propan-2-yloxy-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid) (CID 159251752) is 2-[2-(propan-2-yloxymethyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;bis((2R)-2-(2-propan-2-yloxy-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid);bis((2S)-2-(2-propan-2-yloxy-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid).

What is the SMILES notation for 2-[2-(propan-2-yloxymethyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;bis((2R)-2-(2-propan-2-yloxy-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid);bis((2S)-2-(2-propan-2-yloxy-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid)?

The canonical SMILES for 2-[2-(propan-2-yloxymethyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;bis((2R)-2-(2-propan-2-yloxy-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid);bis((2S)-2-(2-propan-2-yloxy-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid) is CC(C)OCc1ncccc1C(C(=O)O)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.CC(C)Oc1ncccc1[C@@H](C(=O)O)N1CC[C@@H](CCCCCc2ccc3c(n2)CCCC3)C1.CC(C)Oc1ncccc1[C@@H](C(=O)O)N1CC[C@@H](CCCCCc2ccc3c(n2)CCCC3)C1.CC(C)Oc1ncccc1[C@H](C(=O)O)N1CC[C@@H](CCCCCc2ccc3c(n2)CCCC3)C1.CC(C)Oc1ncccc1[C@H](C(=O)O)N1CC[C@@H](CCCCCc2ccc3c(n2)CCCC3)C1.

What is the InChIKey of 2-[2-(propan-2-yloxymethyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;bis((2R)-2-(2-propan-2-yloxy-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid);bis((2S)-2-(2-propan-2-yloxy-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid)?

The InChIKey is KVJPFDZXXJAFIX-FHPANGNUSA-N. The full InChI is InChI=1S/4C28H39N3O3.C27H38N4O4/c4*1-20(2)34-27-24(12-8-17-29-27)26(28(32)33)31-18-16-21(19-31)9-4-3-5-11-23-15-14-22-10-6-7-13-25(22)30-23;1-19(2)35-18-24-23(9-6-13-28-24)25(27(32)33)31-15-12-22(17-31)34-16-4-3-8-21-11-10-20-7-5-14-29-26(20)30-21/h4*8,12,14-15,17,20-21,26H,3-7,9-11,13,16,18-19H2,1-2H3,(H,32,33);6,9-11,13,19,22,25H,3-5,7-8,12,14-18H2,1-2H3,(H,29,30)(H,32,33)/t2*21-,26+;2*21-,26-;22-,25?/m11111/s1.

What are the key properties of 2-[2-(propan-2-yloxymethyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;bis((2R)-2-(2-propan-2-yloxy-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid);bis((2S)-2-(2-propan-2-yloxy-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid)?

2-[2-(propan-2-yloxymethyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;bis((2R)-2-(2-propan-2-yloxy-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid);bis((2S)-2-(2-propan-2-yloxy-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid) has a molecular weight of 2345.18 g/mol, XLogP of 25.57, 56 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(propan-2-yloxymethyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;bis((2R)-2-(2-propan-2-yloxy-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid);bis((2S)-2-(2-propan-2-yloxy-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid) is sourced from PubChem (CID 159251752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).