(2S)-2-[[3,3-dimethyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]cyclopentyl]-methylamino]-2-[(1S)-1-methyl-3,4-dihydro-1H-isochromen-8-yl]acetic acid

C32H45N3O4 — CID 176954697

About (2S)-2-[[3,3-dimethyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]cyclopentyl]-methylamino]-2-[(1S)-1-methyl-3,4-dihydro-1H-isochromen-8-yl]acetic acid

(2S)-2-[[3,3-dimethyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]cyclopentyl]-methylamino]-2-[(1S)-1-methyl-3,4-dihydro-1H-isochromen-8-yl]acetic acid (PubChem CID 176954697) has the molecular formula C32H45N3O4 and a molecular weight of 535.73 g/mol. Its IUPAC name is (2S)-2-[[3,3-dimethyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]cyclopentyl]-methylamino]-2-[(1S)-1-methyl-3,4-dihydro-1H-isochromen-8-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[3,3-dimethyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]cyclopentyl]-methylamino]-2-[(1S)-1-methyl-3,4-dihydro-1H-isochromen-8-yl]acetic acid
• PubChem CID: 176954697
• Molecular Formula: C32H45N3O4
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.34
• IUPAC Name: (2S)-2-[[3,3-dimethyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]cyclopentyl]-methylamino]-2-[(1S)-1-methyl-3,4-dihydro-1H-isochromen-8-yl]acetic acid
• SMILES: C[C@@H]1OCCc2cccc([C@@H](C(=O)O)N(C)C3CC(OCCCCc4ccc5c(n4)NCCC5)C(C)(C)C3)c21
• InChI: InChI=1S/C32H45N3O4/c1-21-28-22(15-18-38-21)9-7-12-26(28)29(31(36)37)35(4)25-19-27(32(2,3)20-25)39-17-6-5-11-24-14-13-23-10-8-16-33-30(23)34-24/h7,9,12-14,21,25,27,29H,5-6,8,10-11,15-20H2,1-4H3,(H,33,34)(H,36,37)/t21-,25?,27?,29-/m0/s1
• InChIKey: MHCUOJLZLWKSPX-XGAXKUDNSA-N
• XLogP: 5.73
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	5.73
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-[[3,3-dimethyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]cyclopentyl]-methylamino]-2-[(1S)-1-methyl-3,4-dihydro-1H-isochromen-8-yl]acetic acid?

The IUPAC name of (2S)-2-[[3,3-dimethyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]cyclopentyl]-methylamino]-2-[(1S)-1-methyl-3,4-dihydro-1H-isochromen-8-yl]acetic acid (CID 176954697) is (2S)-2-[[3,3-dimethyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]cyclopentyl]-methylamino]-2-[(1S)-1-methyl-3,4-dihydro-1H-isochromen-8-yl]acetic acid.

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

The canonical SMILES for (2S)-2-[[3,3-dimethyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]cyclopentyl]-methylamino]-2-[(1S)-1-methyl-3,4-dihydro-1H-isochromen-8-yl]acetic acid is C[C@@H]1OCCc2cccc([C@@H](C(=O)O)N(C)C3CC(OCCCCc4ccc5c(n4)NCCC5)C(C)(C)C3)c21.

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

The InChIKey is MHCUOJLZLWKSPX-XGAXKUDNSA-N. The full InChI is InChI=1S/C32H45N3O4/c1-21-28-22(15-18-38-21)9-7-12-26(28)29(31(36)37)35(4)25-19-27(32(2,3)20-25)39-17-6-5-11-24-14-13-23-10-8-16-33-30(23)34-24/h7,9,12-14,21,25,27,29H,5-6,8,10-11,15-20H2,1-4H3,(H,33,34)(H,36,37)/t21-,25?,27?,29-/m0/s1.

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

(2S)-2-[[3,3-dimethyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]cyclopentyl]-methylamino]-2-[(1S)-1-methyl-3,4-dihydro-1H-isochromen-8-yl]acetic acid has a molecular weight of 535.73 g/mol, XLogP of 5.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3,3-dimethyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]cyclopentyl]-methylamino]-2-[(1S)-1-methyl-3,4-dihydro-1H-isochromen-8-yl]acetic acid is sourced from PubChem (CID 176954697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).