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

C26H36N4O3 — CID 135317302

IUPAC2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]piperidin-1-yl]acetic acid
SMILESCOc1ccccc1C(C(=O)O)N1CCC(NCCCCc2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C26H36N4O3/c1-33-23-10-3-2-9-22(23)24(26(31)32)30-17-13-20(14-18-30)27-15-5-4-8-21-12-11-19-7-6-16-28-25(19)29-21/h2-3,9-12,20,24,27H,4-8,13-18H2,1H3,(H,28,29)(H,31,32)
InChIKeyOBVAXCXVAQSMAH-UHFFFAOYSA-N
MW452.60 g/mol
LogP3.65
Rot. Bonds10

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

2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]piperidin-1-yl]acetic acid (PubChem CID 135317302) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]piperidin-1-yl]acetic acid
PubChem CID135317302
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC Name2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]piperidin-1-yl]acetic acid
SMILESCOc1ccccc1C(C(=O)O)N1CCC(NCCCCc2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C26H36N4O3/c1-33-23-10-3-2-9-22(23)24(26(31)32)30-17-13-20(14-18-30)27-15-5-4-8-21-12-11-19-7-6-16-28-25(19)29-21/h2-3,9-12,20,24,27H,4-8,13-18H2,1H3,(H,28,29)(H,31,32)
InChIKeyOBVAXCXVAQSMAH-UHFFFAOYSA-N
XLogP3.65
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 70687988
CID 9953715
CID 9953715
CID 22347498
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CID 22347500
CID 22347500
CID 22347541
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CID 22347617
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CID 25183860
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CID 69693295

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]piperidin-1-yl]acetic acid?
The IUPAC name of 2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]piperidin-1-yl]acetic acid (CID 135317302) is 2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]piperidin-1-yl]acetic acid is COc1ccccc1C(C(=O)O)N1CCC(NCCCCc2ccc3c(n2)NCCC3)CC1.
What is the InChIKey of 2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]piperidin-1-yl]acetic acid?
The InChIKey is OBVAXCXVAQSMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-33-23-10-3-2-9-22(23)24(26(31)32)30-17-13-20(14-18-30)27-15-5-4-8-21-12-11-19-7-6-16-28-25(19)29-21/h2-3,9-12,20,24,27H,4-8,13-18H2,1H3,(H,28,29)(H,31,32).
What are the key properties of 2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]piperidin-1-yl]acetic acid?
2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]piperidin-1-yl]acetic acid has a molecular weight of 452.60 g/mol, XLogP of 3.65, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]piperidin-1-yl]acetic acid is sourced from PubChem (CID 135317302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).