3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(oxan-4-ylamino)piperidin-1-yl]phenyl]methanone

C26H33N3O2 — CID 26357699

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(oxan-4-ylamino)piperidin-1-yl]phenyl]methanone
SMILESO=C(c1ccc(N2CCC(NC3CCOCC3)CC2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C26H33N3O2/c30-26(29-14-9-20-3-1-2-4-22(20)19-29)21-5-7-25(8-6-21)28-15-10-23(11-16-28)27-24-12-17-31-18-13-24/h1-8,23-24,27H,9-19H2
InChIKeyVHGVXGPJSAEHSX-UHFFFAOYSA-N
MW419.57 g/mol
LogP3.62
Rot. Bonds4

About 3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(oxan-4-ylamino)piperidin-1-yl]phenyl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(oxan-4-ylamino)piperidin-1-yl]phenyl]methanone (PubChem CID 26357699) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(oxan-4-ylamino)piperidin-1-yl]phenyl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(oxan-4-ylamino)piperidin-1-yl]phenyl]methanone
PubChem CID26357699
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(oxan-4-ylamino)piperidin-1-yl]phenyl]methanone
SMILESO=C(c1ccc(N2CCC(NC3CCOCC3)CC2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C26H33N3O2/c30-26(29-14-9-20-3-1-2-4-22(20)19-29)21-5-7-25(8-6-21)28-15-10-23(11-16-28)27-24-12-17-31-18-13-24/h1-8,23-24,27H,9-19H2
InChIKeyVHGVXGPJSAEHSX-UHFFFAOYSA-N
XLogP3.62
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(oxan-4-ylamino)piperidin-1-yl]phenyl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(oxan-4-ylamino)piperidin-1-yl]phenyl]methanone (CID 26357699) is 3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(oxan-4-ylamino)piperidin-1-yl]phenyl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(oxan-4-ylamino)piperidin-1-yl]phenyl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(oxan-4-ylamino)piperidin-1-yl]phenyl]methanone is O=C(c1ccc(N2CCC(NC3CCOCC3)CC2)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(oxan-4-ylamino)piperidin-1-yl]phenyl]methanone?
The InChIKey is VHGVXGPJSAEHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c30-26(29-14-9-20-3-1-2-4-22(20)19-29)21-5-7-25(8-6-21)28-15-10-23(11-16-28)27-24-12-17-31-18-13-24/h1-8,23-24,27H,9-19H2.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(oxan-4-ylamino)piperidin-1-yl]phenyl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(oxan-4-ylamino)piperidin-1-yl]phenyl]methanone has a molecular weight of 419.57 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(oxan-4-ylamino)piperidin-1-yl]phenyl]methanone is sourced from PubChem (CID 26357699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).