4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]aniline;hydrochloride

C26H31ClN4O — CID 67211619

IUPAC4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]aniline;hydrochloride
SMILESCl.Cn1cc2c(OCC3CCN(CCc4ccc(N)cc4)CC3)nc3ccccc3c2c1
InChIInChI=1S/C26H30N4O.ClH/c1-29-16-23-22-4-2-3-5-25(22)28-26(24(23)17-29)31-18-20-11-14-30(15-12-20)13-10-19-6-8-21(27)9-7-19;/h2-9,16-17,20H,10-15,18,27H2,1H3;1H
InChIKeyHCLZCRVBUJUVCP-UHFFFAOYSA-N
MW451.01 g/mol
LogP5.06
Rot. Bonds6

About 4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]aniline;hydrochloride

4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]aniline;hydrochloride (PubChem CID 67211619) has the molecular formula C26H31ClN4O and a molecular weight of 451.01 g/mol. Its IUPAC name is 4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]aniline;hydrochloride.

Molecular Properties

Compound Name4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]aniline;hydrochloride
PubChem CID67211619
Molecular FormulaC26H31ClN4O
Molecular Weight451.01 g/mol
Exact Mass450.22
IUPAC Name4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]aniline;hydrochloride
SMILESCl.Cn1cc2c(OCC3CCN(CCc4ccc(N)cc4)CC3)nc3ccccc3c2c1
InChIInChI=1S/C26H30N4O.ClH/c1-29-16-23-22-4-2-3-5-25(22)28-26(24(23)17-29)31-18-20-11-14-30(15-12-20)13-10-19-6-8-21(27)9-7-19;/h2-9,16-17,20H,10-15,18,27H2,1H3;1H
InChIKeyHCLZCRVBUJUVCP-UHFFFAOYSA-N
XLogP5.06
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.01
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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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]aniline;hydrochloride?
The IUPAC name of 4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]aniline;hydrochloride (CID 67211619) is 4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]aniline;hydrochloride.
What is the SMILES notation for 4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]aniline;hydrochloride?
The canonical SMILES for 4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]aniline;hydrochloride is Cl.Cn1cc2c(OCC3CCN(CCc4ccc(N)cc4)CC3)nc3ccccc3c2c1.
What is the InChIKey of 4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]aniline;hydrochloride?
The InChIKey is HCLZCRVBUJUVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O.ClH/c1-29-16-23-22-4-2-3-5-25(22)28-26(24(23)17-29)31-18-20-11-14-30(15-12-20)13-10-19-6-8-21(27)9-7-19;/h2-9,16-17,20H,10-15,18,27H2,1H3;1H.
What are the key properties of 4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]aniline;hydrochloride?
4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]aniline;hydrochloride has a molecular weight of 451.01 g/mol, XLogP of 5.06, 6 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]aniline;hydrochloride is sourced from PubChem (CID 67211619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).