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

C26H32N4O3 — CID 135312250

IUPAC2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(c1ccccc1)N1CC[C@@H](C(=O)N2CCC(c3ccc4c(n3)NCCC4)CC2)C1
InChIInChI=1S/C26H32N4O3/c31-25(21-12-16-30(17-21)23(26(32)33)19-5-2-1-3-6-19)29-14-10-18(11-15-29)22-9-8-20-7-4-13-27-24(20)28-22/h1-3,5-6,8-9,18,21,23H,4,7,10-17H2,(H,27,28)(H,32,33)/t21-,23?/m1/s1
InChIKeyCRXZFNVBWSBMJK-FKHAVUOCSA-N
MW448.57 g/mol
LogP3.29
Rot. Bonds5

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

2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid (PubChem CID 135312250) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid
PubChem CID135312250
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(c1ccccc1)N1CC[C@@H](C(=O)N2CCC(c3ccc4c(n3)NCCC4)CC2)C1
InChIInChI=1S/C26H32N4O3/c31-25(21-12-16-30(17-21)23(26(32)33)19-5-2-1-3-6-19)29-14-10-18(11-15-29)22-9-8-20-7-4-13-27-24(20)28-22/h1-3,5-6,8-9,18,21,23H,4,7,10-17H2,(H,27,28)(H,32,33)/t21-,23?/m1/s1
InChIKeyCRXZFNVBWSBMJK-FKHAVUOCSA-N
XLogP3.29
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid (CID 135312250) is 2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid is O=C(O)C(c1ccccc1)N1CC[C@@H](C(=O)N2CCC(c3ccc4c(n3)NCCC4)CC2)C1.
What is the InChIKey of 2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is CRXZFNVBWSBMJK-FKHAVUOCSA-N. The full InChI is InChI=1S/C26H32N4O3/c31-25(21-12-16-30(17-21)23(26(32)33)19-5-2-1-3-6-19)29-14-10-18(11-15-29)22-9-8-20-7-4-13-27-24(20)28-22/h1-3,5-6,8-9,18,21,23H,4,7,10-17H2,(H,27,28)(H,32,33)/t21-,23?/m1/s1.
What are the key properties of 2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?
2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 448.57 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 135312250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).