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

C27H35ClN4O2 — CID 135312298

IUPAC2-(4-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid
SMILESO=C(O)C(c1ccc(Cl)cc1)N1CCC(N2CCC(Cc3ccc4c(n3)NCCC4)CC2)CC1
InChIInChI=1S/C27H35ClN4O2/c28-22-6-3-20(4-7-22)25(27(33)34)32-16-11-24(12-17-32)31-14-9-19(10-15-31)18-23-8-5-21-2-1-13-29-26(21)30-23/h3-8,19,24-25H,1-2,9-18H2,(H,29,30)(H,33,34)
InChIKeyBMAJULUGKWXFPZ-UHFFFAOYSA-N
MW483.06 g/mol
LogP4.64
Rot. Bonds6

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

2-(4-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid (PubChem CID 135312298) has the molecular formula C27H35ClN4O2 and a molecular weight of 483.06 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid
PubChem CID135312298
Molecular FormulaC27H35ClN4O2
Molecular Weight483.06 g/mol
Exact Mass482.24
IUPAC Name2-(4-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid
SMILESO=C(O)C(c1ccc(Cl)cc1)N1CCC(N2CCC(Cc3ccc4c(n3)NCCC4)CC2)CC1
InChIInChI=1S/C27H35ClN4O2/c28-22-6-3-20(4-7-22)25(27(33)34)32-16-11-24(12-17-32)31-14-9-19(10-15-31)18-23-8-5-21-2-1-13-29-26(21)30-23/h3-8,19,24-25H,1-2,9-18H2,(H,29,30)(H,33,34)
InChIKeyBMAJULUGKWXFPZ-UHFFFAOYSA-N
XLogP4.64
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.06
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid (CID 135312298) is 2-(4-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid is O=C(O)C(c1ccc(Cl)cc1)N1CCC(N2CCC(Cc3ccc4c(n3)NCCC4)CC2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid?
The InChIKey is BMAJULUGKWXFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN4O2/c28-22-6-3-20(4-7-22)25(27(33)34)32-16-11-24(12-17-32)31-14-9-19(10-15-31)18-23-8-5-21-2-1-13-29-26(21)30-23/h3-8,19,24-25H,1-2,9-18H2,(H,29,30)(H,33,34).
What are the key properties of 2-(4-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid?
2-(4-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid has a molecular weight of 483.06 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 135312298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).