methane;(2S)-2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C29H42N4O4 — CID 158462365

About methane;(2S)-2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

methane;(2S)-2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 158462365) has the molecular formula C29H42N4O4 and a molecular weight of 510.68 g/mol. Its IUPAC name is methane;(2S)-2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: methane;(2S)-2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 158462365
• Molecular Formula: C29H42N4O4
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.32
• IUPAC Name: methane;(2S)-2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: C.O=C(O)[C@H](c1cccnc1C1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C28H38N4O4.CH4/c33-28(34)26(23-9-6-14-29-25(23)24-10-2-4-18-36-24)32-16-13-22(19-32)35-17-3-1-8-21-12-11-20-7-5-15-30-27(20)31-21;/h6,9,11-12,14,22,24,26H,1-5,7-8,10,13,15-19H2,(H,30,31)(H,33,34);1H4/t22-,24?,26+;/m1./s1
• InChIKey: HFIJXXCUGBFMDR-ZZVBRTHHSA-N
• XLogP: 4.95
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methane;(2S)-2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 158462365) is methane;(2S)-2-[2-(oxan-2-yl)-3-pyridinyl]-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 methane;(2S)-2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for methane;(2S)-2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is C.O=C(O)[C@H](c1cccnc1C1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of methane;(2S)-2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The InChIKey is HFIJXXCUGBFMDR-ZZVBRTHHSA-N. The full InChI is InChI=1S/C28H38N4O4.CH4/c33-28(34)26(23-9-6-14-29-25(23)24-10-2-4-18-36-24)32-16-13-22(19-32)35-17-3-1-8-21-12-11-20-7-5-15-30-27(20)31-21;/h6,9,11-12,14,22,24,26H,1-5,7-8,10,13,15-19H2,(H,30,31)(H,33,34);1H4/t22-,24?,26+;/m1./s1.

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

methane;(2S)-2-[2-(oxan-2-yl)-3-pyridinyl]-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 510.68 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methane;(2S)-2-[2-(oxan-2-yl)-3-pyridinyl]-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 158462365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).