(2S)-2-[(3R)-3-propan-2-yl-3,4-dihydro-1H-isochromen-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C30H41N3O4 — CID 146433700

About (2S)-2-[(3R)-3-propan-2-yl-3,4-dihydro-1H-isochromen-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

(2S)-2-[(3R)-3-propan-2-yl-3,4-dihydro-1H-isochromen-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146433700) has the molecular formula C30H41N3O4 and a molecular weight of 507.68 g/mol. Its IUPAC name is (2S)-2-[(3R)-3-propan-2-yl-3,4-dihydro-1H-isochromen-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3R)-3-propan-2-yl-3,4-dihydro-1H-isochromen-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146433700
• Molecular Formula: C30H41N3O4
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.31
• IUPAC Name: (2S)-2-[(3R)-3-propan-2-yl-3,4-dihydro-1H-isochromen-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: CC(C)[C@H]1Cc2c(cccc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)CO1
• InChI: InChI=1S/C30H41N3O4/c1-20(2)27-17-26-22(19-37-27)7-5-10-25(26)28(30(34)35)33-15-13-24(18-33)36-16-4-3-9-23-12-11-21-8-6-14-31-29(21)32-23/h5,7,10-12,20,24,27-28H,3-4,6,8-9,13-19H2,1-2H3,(H,31,32)(H,34,35)/t24-,27-,28+/m1/s1
• InChIKey: YXHSORVMSSKQGR-RTVRTQBESA-N
• XLogP: 4.78
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-3-propan-2-yl-3,4-dihydro-1H-isochromen-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2S)-2-[(3R)-3-propan-2-yl-3,4-dihydro-1H-isochromen-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146433700) is (2S)-2-[(3R)-3-propan-2-yl-3,4-dihydro-1H-isochromen-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for (2S)-2-[(3R)-3-propan-2-yl-3,4-dihydro-1H-isochromen-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2S)-2-[(3R)-3-propan-2-yl-3,4-dihydro-1H-isochromen-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is CC(C)[C@H]1Cc2c(cccc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)CO1.

What is the InChIKey of (2S)-2-[(3R)-3-propan-2-yl-3,4-dihydro-1H-isochromen-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The InChIKey is YXHSORVMSSKQGR-RTVRTQBESA-N. The full InChI is InChI=1S/C30H41N3O4/c1-20(2)27-17-26-22(19-37-27)7-5-10-25(26)28(30(34)35)33-15-13-24(18-33)36-16-4-3-9-23-12-11-21-8-6-14-31-29(21)32-23/h5,7,10-12,20,24,27-28H,3-4,6,8-9,13-19H2,1-2H3,(H,31,32)(H,34,35)/t24-,27-,28+/m1/s1.

What are the key properties of (2S)-2-[(3R)-3-propan-2-yl-3,4-dihydro-1H-isochromen-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

(2S)-2-[(3R)-3-propan-2-yl-3,4-dihydro-1H-isochromen-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 507.68 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3R)-3-propan-2-yl-3,4-dihydro-1H-isochromen-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146433700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).