2-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C20H29N3O2 — CID 72845226

IUPAC2-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOCCCC1(CO)CCCN(c2nc3c(cc2C#N)CCCC3)C1
InChIInChI=1S/C20H29N3O2/c1-25-11-5-9-20(15-24)8-4-10-23(14-20)19-17(13-21)12-16-6-2-3-7-18(16)22-19/h12,24H,2-11,14-15H2,1H3
InChIKeyCUKXHHLNFIADHC-UHFFFAOYSA-N
MW343.47 g/mol
LogP2.84
Rot. Bonds6

About 2-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 72845226) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID72845226
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name2-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOCCCC1(CO)CCCN(c2nc3c(cc2C#N)CCCC3)C1
InChIInChI=1S/C20H29N3O2/c1-25-11-5-9-20(15-24)8-4-10-23(14-20)19-17(13-21)12-16-6-2-3-7-18(16)22-19/h12,24H,2-11,14-15H2,1H3
InChIKeyCUKXHHLNFIADHC-UHFFFAOYSA-N
XLogP2.84
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 72845226) is 2-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is COCCCC1(CO)CCCN(c2nc3c(cc2C#N)CCCC3)C1.
What is the InChIKey of 2-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is CUKXHHLNFIADHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-25-11-5-9-20(15-24)8-4-10-23(14-20)19-17(13-21)12-16-6-2-3-7-18(16)22-19/h12,24H,2-11,14-15H2,1H3.
What are the key properties of 2-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 343.47 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 72845226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).