[4-phenyl-1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-piperidin-2-ylmethanone

C27H35N3O — CID 45488822

IUPAC[4-phenyl-1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-piperidin-2-ylmethanone
SMILESO=C(C1CCCCN1)N1CC(c2ccccc2)c2ccccc2C1CN1CCCCC1
InChIInChI=1S/C27H35N3O/c31-27(25-15-7-8-16-28-25)30-19-24(21-11-3-1-4-12-21)22-13-5-6-14-23(22)26(30)20-29-17-9-2-10-18-29/h1,3-6,11-14,24-26,28H,2,7-10,15-20H2
InChIKeyDEJHKAVMUZLZED-UHFFFAOYSA-N
MW417.60 g/mol
LogP4.33
Rot. Bonds4

About [4-phenyl-1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-piperidin-2-ylmethanone

[4-phenyl-1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-piperidin-2-ylmethanone (PubChem CID 45488822) has the molecular formula C27H35N3O and a molecular weight of 417.60 g/mol. Its IUPAC name is [4-phenyl-1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-piperidin-2-ylmethanone.

Molecular Properties

Compound Name[4-phenyl-1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-piperidin-2-ylmethanone
PubChem CID45488822
Molecular FormulaC27H35N3O
Molecular Weight417.60 g/mol
Exact Mass417.28
IUPAC Name[4-phenyl-1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-piperidin-2-ylmethanone
SMILESO=C(C1CCCCN1)N1CC(c2ccccc2)c2ccccc2C1CN1CCCCC1
InChIInChI=1S/C27H35N3O/c31-27(25-15-7-8-16-28-25)30-19-24(21-11-3-1-4-12-21)22-13-5-6-14-23(22)26(30)20-29-17-9-2-10-18-29/h1,3-6,11-14,24-26,28H,2,7-10,15-20H2
InChIKeyDEJHKAVMUZLZED-UHFFFAOYSA-N
XLogP4.33
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-phenyl-1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-piperidin-2-ylmethanone?
The IUPAC name of [4-phenyl-1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-piperidin-2-ylmethanone (CID 45488822) is [4-phenyl-1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-piperidin-2-ylmethanone.
What is the SMILES notation for [4-phenyl-1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-piperidin-2-ylmethanone?
The canonical SMILES for [4-phenyl-1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-piperidin-2-ylmethanone is O=C(C1CCCCN1)N1CC(c2ccccc2)c2ccccc2C1CN1CCCCC1.
What is the InChIKey of [4-phenyl-1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-piperidin-2-ylmethanone?
The InChIKey is DEJHKAVMUZLZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O/c31-27(25-15-7-8-16-28-25)30-19-24(21-11-3-1-4-12-21)22-13-5-6-14-23(22)26(30)20-29-17-9-2-10-18-29/h1,3-6,11-14,24-26,28H,2,7-10,15-20H2.
What are the key properties of [4-phenyl-1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-piperidin-2-ylmethanone?
[4-phenyl-1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-piperidin-2-ylmethanone has a molecular weight of 417.60 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-phenyl-1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-piperidin-2-ylmethanone is sourced from PubChem (CID 45488822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).