(3S,4R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-3-(1-methylpyrrol-2-yl)-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one

C29H35N3O2 — CID 11271070

IUPAC(3S,4R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-3-(1-methylpyrrol-2-yl)-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one
SMILESCC1CN(C[C@H]2c3ccccc3C(=O)N(CCc3ccccc3)[C@@H]2c2cccn2C)CC(C)O1
InChIInChI=1S/C29H35N3O2/c1-21-18-31(19-22(2)34-21)20-26-24-12-7-8-13-25(24)29(33)32(17-15-23-10-5-4-6-11-23)28(26)27-14-9-16-30(27)3/h4-14,16,21-22,26,28H,15,17-20H2,1-3H3/t21?,22?,26-,28-/m0/s1
InChIKeyMOFUUGKRAWDOOL-XEKWYDPTSA-N
MW457.62 g/mol
LogP4.66
Rot. Bonds6

About (3S,4R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-3-(1-methylpyrrol-2-yl)-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one

(3S,4R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-3-(1-methylpyrrol-2-yl)-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 11271070) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is (3S,4R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-3-(1-methylpyrrol-2-yl)-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(3S,4R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-3-(1-methylpyrrol-2-yl)-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID11271070
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC Name(3S,4R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-3-(1-methylpyrrol-2-yl)-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one
SMILESCC1CN(C[C@H]2c3ccccc3C(=O)N(CCc3ccccc3)[C@@H]2c2cccn2C)CC(C)O1
InChIInChI=1S/C29H35N3O2/c1-21-18-31(19-22(2)34-21)20-26-24-12-7-8-13-25(24)29(33)32(17-15-23-10-5-4-6-11-23)28(26)27-14-9-16-30(27)3/h4-14,16,21-22,26,28H,15,17-20H2,1-3H3/t21?,22?,26-,28-/m0/s1
InChIKeyMOFUUGKRAWDOOL-XEKWYDPTSA-N
XLogP4.66
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-3-(1-methylpyrrol-2-yl)-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (3S,4R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-3-(1-methylpyrrol-2-yl)-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one (CID 11271070) is (3S,4R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-3-(1-methylpyrrol-2-yl)-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (3S,4R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-3-(1-methylpyrrol-2-yl)-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (3S,4R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-3-(1-methylpyrrol-2-yl)-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one is CC1CN(C[C@H]2c3ccccc3C(=O)N(CCc3ccccc3)[C@@H]2c2cccn2C)CC(C)O1.
What is the InChIKey of (3S,4R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-3-(1-methylpyrrol-2-yl)-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is MOFUUGKRAWDOOL-XEKWYDPTSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-21-18-31(19-22(2)34-21)20-26-24-12-7-8-13-25(24)29(33)32(17-15-23-10-5-4-6-11-23)28(26)27-14-9-16-30(27)3/h4-14,16,21-22,26,28H,15,17-20H2,1-3H3/t21?,22?,26-,28-/m0/s1.
What are the key properties of (3S,4R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-3-(1-methylpyrrol-2-yl)-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one?
(3S,4R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-3-(1-methylpyrrol-2-yl)-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 457.62 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-3-(1-methylpyrrol-2-yl)-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 11271070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).