1-methyl-6-[8-(3-pyrimidin-2-yloxyazetidine-1-carbonyl)-5,6,7,8-tetrahydroisoquinolin-4-yl]-3,4-dihydroquinolin-2-one

C27H27N5O3 — CID 172554971

IUPAC1-methyl-6-[8-(3-pyrimidin-2-yloxyazetidine-1-carbonyl)-5,6,7,8-tetrahydroisoquinolin-4-yl]-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(-c3cncc4c3CCCC4C(=O)N3CC(Oc4ncccn4)C3)ccc21
InChIInChI=1S/C27H27N5O3/c1-31-24-8-6-17(12-18(24)7-9-25(31)33)22-13-28-14-23-20(22)4-2-5-21(23)26(34)32-15-19(16-32)35-27-29-10-3-11-30-27/h3,6,8,10-14,19,21H,2,4-5,7,9,15-16H2,1H3
InChIKeyZCOZMFCZOFNNID-UHFFFAOYSA-N
MW469.55 g/mol
LogP3.16
Rot. Bonds4

About 1-methyl-6-[8-(3-pyrimidin-2-yloxyazetidine-1-carbonyl)-5,6,7,8-tetrahydroisoquinolin-4-yl]-3,4-dihydroquinolin-2-one

1-methyl-6-[8-(3-pyrimidin-2-yloxyazetidine-1-carbonyl)-5,6,7,8-tetrahydroisoquinolin-4-yl]-3,4-dihydroquinolin-2-one (PubChem CID 172554971) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 1-methyl-6-[8-(3-pyrimidin-2-yloxyazetidine-1-carbonyl)-5,6,7,8-tetrahydroisoquinolin-4-yl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-methyl-6-[8-(3-pyrimidin-2-yloxyazetidine-1-carbonyl)-5,6,7,8-tetrahydroisoquinolin-4-yl]-3,4-dihydroquinolin-2-one
PubChem CID172554971
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name1-methyl-6-[8-(3-pyrimidin-2-yloxyazetidine-1-carbonyl)-5,6,7,8-tetrahydroisoquinolin-4-yl]-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(-c3cncc4c3CCCC4C(=O)N3CC(Oc4ncccn4)C3)ccc21
InChIInChI=1S/C27H27N5O3/c1-31-24-8-6-17(12-18(24)7-9-25(31)33)22-13-28-14-23-20(22)4-2-5-21(23)26(34)32-15-19(16-32)35-27-29-10-3-11-30-27/h3,6,8,10-14,19,21H,2,4-5,7,9,15-16H2,1H3
InChIKeyZCOZMFCZOFNNID-UHFFFAOYSA-N
XLogP3.16
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,2,3,3,3-pentahydroxy-N-[4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
CID 170766309
2,2,3,3,3-pentahydroxy-N-[(8R)-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
CID 170766305
1-methyl-6-[(8R)-8-(4-methyl-6-oxopyrimidin-1-yl)-5,6,7,8-tetrahydroisoquinolin-4-yl]-3,4-dihydroquinolin-2-one
CID 176905133
N-[(8R)-7-methyl-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
CID 89473286
N-[(8R)-4-(1-methyl-2,3-dioxo-4H-quinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]acetamide
CID 151222872
N-[(7R,8R)-7-fluoro-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
CID 71537926
N-[(7S,8R)-7-fluoro-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide;N-[(7R,8S)-7-fluoro-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
CID 161127699
1-methyl-6-(5-piperidin-4-yloxy-3-pyridinyl)-3,4-dihydroquinolin-2-one
CID 89440578
6-[1-(2-aminoethyl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-1-methyl-3,4-dihydroquinolin-2-one
CID 71536486
N-[4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6-dihydroisoquinolin-8-yl]propanamide
CID 71538745
N-[(8S)-4-(7-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
CID 71537345
1-methyl-8-[5-[(3S)-1-(1-methylpyrazole-4-carbonyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-3,4-dihydroquinolin-2-one
CID 146216653

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[8-(3-pyrimidin-2-yloxyazetidine-1-carbonyl)-5,6,7,8-tetrahydroisoquinolin-4-yl]-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-methyl-6-[8-(3-pyrimidin-2-yloxyazetidine-1-carbonyl)-5,6,7,8-tetrahydroisoquinolin-4-yl]-3,4-dihydroquinolin-2-one (CID 172554971) is 1-methyl-6-[8-(3-pyrimidin-2-yloxyazetidine-1-carbonyl)-5,6,7,8-tetrahydroisoquinolin-4-yl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-methyl-6-[8-(3-pyrimidin-2-yloxyazetidine-1-carbonyl)-5,6,7,8-tetrahydroisoquinolin-4-yl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-methyl-6-[8-(3-pyrimidin-2-yloxyazetidine-1-carbonyl)-5,6,7,8-tetrahydroisoquinolin-4-yl]-3,4-dihydroquinolin-2-one is CN1C(=O)CCc2cc(-c3cncc4c3CCCC4C(=O)N3CC(Oc4ncccn4)C3)ccc21.
What is the InChIKey of 1-methyl-6-[8-(3-pyrimidin-2-yloxyazetidine-1-carbonyl)-5,6,7,8-tetrahydroisoquinolin-4-yl]-3,4-dihydroquinolin-2-one?
The InChIKey is ZCOZMFCZOFNNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-31-24-8-6-17(12-18(24)7-9-25(31)33)22-13-28-14-23-20(22)4-2-5-21(23)26(34)32-15-19(16-32)35-27-29-10-3-11-30-27/h3,6,8,10-14,19,21H,2,4-5,7,9,15-16H2,1H3.
What are the key properties of 1-methyl-6-[8-(3-pyrimidin-2-yloxyazetidine-1-carbonyl)-5,6,7,8-tetrahydroisoquinolin-4-yl]-3,4-dihydroquinolin-2-one?
1-methyl-6-[8-(3-pyrimidin-2-yloxyazetidine-1-carbonyl)-5,6,7,8-tetrahydroisoquinolin-4-yl]-3,4-dihydroquinolin-2-one has a molecular weight of 469.55 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[8-(3-pyrimidin-2-yloxyazetidine-1-carbonyl)-5,6,7,8-tetrahydroisoquinolin-4-yl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 172554971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).