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

C27H31N3O2 — CID 44628201

IUPAC[4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]phenyl]methanol
SMILESCn1cc2c(OCC3CCN(CCc4ccc(CO)cc4)CC3)nc3ccccc3c2c1
InChIInChI=1S/C27H31N3O2/c1-29-16-24-23-4-2-3-5-26(23)28-27(25(24)17-29)32-19-22-11-14-30(15-12-22)13-10-20-6-8-21(18-31)9-7-20/h2-9,16-17,22,31H,10-15,18-19H2,1H3
InChIKeyKVVCXQIQAOOKFF-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.55
Rot. Bonds7

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

[4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]phenyl]methanol (PubChem CID 44628201) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is [4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]phenyl]methanol
PubChem CID44628201
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name[4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]phenyl]methanol
SMILESCn1cc2c(OCC3CCN(CCc4ccc(CO)cc4)CC3)nc3ccccc3c2c1
InChIInChI=1S/C27H31N3O2/c1-29-16-24-23-4-2-3-5-26(23)28-27(25(24)17-29)32-19-22-11-14-30(15-12-22)13-10-20-6-8-21(18-31)9-7-20/h2-9,16-17,22,31H,10-15,18-19H2,1H3
InChIKeyKVVCXQIQAOOKFF-UHFFFAOYSA-N
XLogP4.55
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.55
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]phenyl]methanol?
The IUPAC name of [4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]phenyl]methanol (CID 44628201) is [4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]phenyl]methanol.
What is the SMILES notation for [4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]phenyl]methanol?
The canonical SMILES for [4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]phenyl]methanol is Cn1cc2c(OCC3CCN(CCc4ccc(CO)cc4)CC3)nc3ccccc3c2c1.
What is the InChIKey of [4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]phenyl]methanol?
The InChIKey is KVVCXQIQAOOKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-29-16-24-23-4-2-3-5-26(23)28-27(25(24)17-29)32-19-22-11-14-30(15-12-22)13-10-20-6-8-21(18-31)9-7-20/h2-9,16-17,22,31H,10-15,18-19H2,1H3.
What are the key properties of [4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]phenyl]methanol?
[4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]phenyl]methanol has a molecular weight of 429.56 g/mol, XLogP of 4.55, 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]phenyl]methanol is sourced from PubChem (CID 44628201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).