4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]benzoic acid

C27H29N3O3 — CID 44628198

IUPAC4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]benzoic acid
SMILESCn1cc2c(OCC3CCN(CCc4ccc(C(=O)O)cc4)CC3)nc3ccccc3c2c1
InChIInChI=1S/C27H29N3O3/c1-29-16-23-22-4-2-3-5-25(22)28-26(24(23)17-29)33-18-20-11-14-30(15-12-20)13-10-19-6-8-21(9-7-19)27(31)32/h2-9,16-17,20H,10-15,18H2,1H3,(H,31,32)
InChIKeyIFTYDPUNZQSRIR-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.76
Rot. Bonds7

About 4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]benzoic acid

4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]benzoic acid (PubChem CID 44628198) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]benzoic acid
PubChem CID44628198
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]benzoic acid
SMILESCn1cc2c(OCC3CCN(CCc4ccc(C(=O)O)cc4)CC3)nc3ccccc3c2c1
InChIInChI=1S/C27H29N3O3/c1-29-16-23-22-4-2-3-5-25(22)28-26(24(23)17-29)33-18-20-11-14-30(15-12-20)13-10-19-6-8-21(9-7-19)27(31)32/h2-9,16-17,20H,10-15,18H2,1H3,(H,31,32)
InChIKeyIFTYDPUNZQSRIR-UHFFFAOYSA-N
XLogP4.76
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]benzoic acid (CID 44628198) is 4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]benzoic acid is Cn1cc2c(OCC3CCN(CCc4ccc(C(=O)O)cc4)CC3)nc3ccccc3c2c1.
What is the InChIKey of 4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]benzoic acid?
The InChIKey is IFTYDPUNZQSRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-29-16-23-22-4-2-3-5-25(22)28-26(24(23)17-29)33-18-20-11-14-30(15-12-20)13-10-19-6-8-21(9-7-19)27(31)32/h2-9,16-17,20H,10-15,18H2,1H3,(H,31,32).
What are the key properties of 4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]benzoic acid?
4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]benzoic acid has a molecular weight of 443.55 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 44628198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).