2-[2-[(1S,2S)-2-methoxycyclopropyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C28H37N3O4 — CID 146417182

IUPAC2-[2-[(1S,2S)-2-methoxycyclopropyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCO[C@H]1C[C@H]1c1ccccc1C(C(=O)O)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C28H37N3O4/c1-34-25-17-24(25)22-9-2-3-10-23(22)26(28(32)33)31-15-13-21(18-31)35-16-5-4-8-20-12-11-19-7-6-14-29-27(19)30-20/h2-3,9-12,21,24-26H,4-8,13-18H2,1H3,(H,29,30)(H,32,33)/t21-,24+,25+,26?/m1/s1
InChIKeyCJYLFSFVXZHOQE-KGSWDUAWSA-N
MW479.62 g/mol
LogP4.18
Rot. Bonds11

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

2-[2-[(1S,2S)-2-methoxycyclopropyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146417182) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is 2-[2-[(1S,2S)-2-methoxycyclopropyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1S,2S)-2-methoxycyclopropyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID146417182
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name2-[2-[(1S,2S)-2-methoxycyclopropyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCO[C@H]1C[C@H]1c1ccccc1C(C(=O)O)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C28H37N3O4/c1-34-25-17-24(25)22-9-2-3-10-23(22)26(28(32)33)31-15-13-21(18-31)35-16-5-4-8-20-12-11-19-7-6-14-29-27(19)30-20/h2-3,9-12,21,24-26H,4-8,13-18H2,1H3,(H,29,30)(H,32,33)/t21-,24+,25+,26?/m1/s1
InChIKeyCJYLFSFVXZHOQE-KGSWDUAWSA-N
XLogP4.18
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[(1S,2S)-2-methoxycyclopropyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S,2S)-2-methoxycyclopropyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[2-[(1S,2S)-2-methoxycyclopropyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146417182) is 2-[2-[(1S,2S)-2-methoxycyclopropyl]phenyl]-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 2-[2-[(1S,2S)-2-methoxycyclopropyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(1S,2S)-2-methoxycyclopropyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is CO[C@H]1C[C@H]1c1ccccc1C(C(=O)O)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of 2-[2-[(1S,2S)-2-methoxycyclopropyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is CJYLFSFVXZHOQE-KGSWDUAWSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-34-25-17-24(25)22-9-2-3-10-23(22)26(28(32)33)31-15-13-21(18-31)35-16-5-4-8-20-12-11-19-7-6-14-29-27(19)30-20/h2-3,9-12,21,24-26H,4-8,13-18H2,1H3,(H,29,30)(H,32,33)/t21-,24+,25+,26?/m1/s1.
What are the key properties of 2-[2-[(1S,2S)-2-methoxycyclopropyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
2-[2-[(1S,2S)-2-methoxycyclopropyl]phenyl]-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 479.62 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S,2S)-2-methoxycyclopropyl]phenyl]-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 146417182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).