(2S)-2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetic acid

C26H34N4O4 — CID 140903383

IUPAC(2S)-2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetic acid
SMILESCOc1ccccc1[C@@H](C(=O)O)N1CCC(NC(=O)CCCc2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C26H34N4O4/c1-34-22-9-3-2-8-21(22)24(26(32)33)30-16-13-20(14-17-30)28-23(31)10-4-7-19-12-11-18-6-5-15-27-25(18)29-19/h2-3,8-9,11-12,20,24H,4-7,10,13-17H2,1H3,(H,27,29)(H,28,31)(H,32,33)/t24-/m0/s1
InChIKeySDXSNJRNRAEBGS-DEOSSOPVSA-N
MW466.58 g/mol
LogP3.18
Rot. Bonds9

About (2S)-2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetic acid

(2S)-2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetic acid (PubChem CID 140903383) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is (2S)-2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetic acid
PubChem CID140903383
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name(2S)-2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetic acid
SMILESCOc1ccccc1[C@@H](C(=O)O)N1CCC(NC(=O)CCCc2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C26H34N4O4/c1-34-22-9-3-2-8-21(22)24(26(32)33)30-16-13-20(14-17-30)28-23(31)10-4-7-19-12-11-18-6-5-15-27-25(18)29-19/h2-3,8-9,11-12,20,24H,4-7,10,13-17H2,1H3,(H,27,29)(H,28,31)(H,32,33)/t24-/m0/s1
InChIKeySDXSNJRNRAEBGS-DEOSSOPVSA-N
XLogP3.18
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetic acid?
The IUPAC name of (2S)-2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetic acid (CID 140903383) is (2S)-2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetic acid is COc1ccccc1[C@@H](C(=O)O)N1CCC(NC(=O)CCCc2ccc3c(n2)NCCC3)CC1.
What is the InChIKey of (2S)-2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetic acid?
The InChIKey is SDXSNJRNRAEBGS-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-34-22-9-3-2-8-21(22)24(26(32)33)30-16-13-20(14-17-30)28-23(31)10-4-7-19-12-11-18-6-5-15-27-25(18)29-19/h2-3,8-9,11-12,20,24H,4-7,10,13-17H2,1H3,(H,27,29)(H,28,31)(H,32,33)/t24-/m0/s1.
What are the key properties of (2S)-2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetic acid?
(2S)-2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetic acid has a molecular weight of 466.58 g/mol, XLogP of 3.18, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetic acid is sourced from PubChem (CID 140903383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).