(2R)-2-(3-ethyl-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

C29H39N3O4 — CID 146433896

About (2R)-2-(3-ethyl-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

(2R)-2-(3-ethyl-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 146433896) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is (2R)-2-(3-ethyl-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: (2R)-2-(3-ethyl-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: 146433896
• Molecular Formula: C29H39N3O4
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.29
• IUPAC Name: (2R)-2-(3-ethyl-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: CCC1Cc2c(cccc2[C@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)CO1
• InChI: InChI=1S/C29H39N3O4/c1-2-23-17-26-21(19-36-23)7-5-10-25(26)27(29(33)34)32-15-13-24(18-32)35-16-4-3-9-22-12-11-20-8-6-14-30-28(20)31-22/h5,7,10-12,23-24,27H,2-4,6,8-9,13-19H2,1H3,(H,30,31)(H,33,34)/t23?,24-,27-/m1/s1
• InChIKey: HFUXMBZIXHFSEE-XBAMXDLOSA-N
• XLogP: 4.53
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	4.53
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 (2R)-2-(3-ethyl-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 (2R)-2-(3-ethyl-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 146433896) is (2R)-2-(3-ethyl-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 (2R)-2-(3-ethyl-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 (2R)-2-(3-ethyl-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 CCC1Cc2c(cccc2[C@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)CO1.

What is the InChIKey of (2R)-2-(3-ethyl-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 HFUXMBZIXHFSEE-XBAMXDLOSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-2-23-17-26-21(19-36-23)7-5-10-25(26)27(29(33)34)32-15-13-24(18-32)35-16-4-3-9-22-12-11-20-8-6-14-30-28(20)31-22/h5,7,10-12,23-24,27H,2-4,6,8-9,13-19H2,1H3,(H,30,31)(H,33,34)/t23?,24-,27-/m1/s1.

What are the key properties of (2R)-2-(3-ethyl-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?

(2R)-2-(3-ethyl-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 493.65 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(3-ethyl-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 146433896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).