1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

C27H33N3O5 — CID 55412393

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)CN1CC(C(=O)N3CCCCC3)Oc3ccccc31)CC2
InChIInChI=1S/C27H33N3O5/c1-33-23-14-19-10-13-29(16-20(19)15-24(23)34-2)26(31)18-30-17-25(27(32)28-11-6-3-7-12-28)35-22-9-5-4-8-21(22)30/h4-5,8-9,14-15,25H,3,6-7,10-13,16-18H2,1-2H3
InChIKeyVTSBYGWBNHCROP-UHFFFAOYSA-N
MW479.58 g/mol
LogP2.87
Rot. Bonds5

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (PubChem CID 55412393) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
PubChem CID55412393
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)CN1CC(C(=O)N3CCCCC3)Oc3ccccc31)CC2
InChIInChI=1S/C27H33N3O5/c1-33-23-14-19-10-13-29(16-20(19)15-24(23)34-2)26(31)18-30-17-25(27(32)28-11-6-3-7-12-28)35-22-9-5-4-8-21(22)30/h4-5,8-9,14-15,25H,3,6-7,10-13,16-18H2,1-2H3
InChIKeyVTSBYGWBNHCROP-UHFFFAOYSA-N
XLogP2.87
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dihydro-2H-quinolin-1-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 31308382
N-(2,5-dimethoxyphenyl)-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25359216
1-(4-phenylpiperazin-1-yl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 40790479
[(2R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 97184786
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 39991485
1-[4-[2-hydroxy-3-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propoxy]-3-methoxyphenyl]ethanone
CID 55461908
4-[2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 45355006
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 46449144
1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 55605700
1-(2,3-dihydroindol-1-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,3-dione
CID 108951395
N-[3-(methylamino)phenyl]-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 144994929
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 26350665

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (CID 55412393) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is COc1cc2c(cc1OC)CN(C(=O)CN1CC(C(=O)N3CCCCC3)Oc3ccccc31)CC2.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The InChIKey is VTSBYGWBNHCROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-33-23-14-19-10-13-29(16-20(19)15-24(23)34-2)26(31)18-30-17-25(27(32)28-11-6-3-7-12-28)35-22-9-5-4-8-21(22)30/h4-5,8-9,14-15,25H,3,6-7,10-13,16-18H2,1-2H3.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 479.58 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 55412393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).