2-[7-[2-(dimethylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one

C26H29N5O3 — CID 135894308

IUPAC2-[7-[2-(dimethylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
SMILESCOc1cc(-c2cn[nH]c2)cc2c(=O)[nH]c(C3CCc4ccc(OCCN(C)C)cc4C3)nc12
InChIInChI=1S/C26H29N5O3/c1-31(2)8-9-34-21-7-6-16-4-5-17(10-18(16)11-21)25-29-24-22(26(32)30-25)12-19(13-23(24)33-3)20-14-27-28-15-20/h6-7,11-15,17H,4-5,8-10H2,1-3H3,(H,27,28)(H,29,30,32)
InChIKeyPXZFYBYARMRDPK-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.53
Rot. Bonds7

About 2-[7-[2-(dimethylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one

2-[7-[2-(dimethylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one (PubChem CID 135894308) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[7-[2-(dimethylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[7-[2-(dimethylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
PubChem CID135894308
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name2-[7-[2-(dimethylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
SMILESCOc1cc(-c2cn[nH]c2)cc2c(=O)[nH]c(C3CCc4ccc(OCCN(C)C)cc4C3)nc12
InChIInChI=1S/C26H29N5O3/c1-31(2)8-9-34-21-7-6-16-4-5-17(10-18(16)11-21)25-29-24-22(26(32)30-25)12-19(13-23(24)33-3)20-14-27-28-15-20/h6-7,11-15,17H,4-5,8-10H2,1-3H3,(H,27,28)(H,29,30,32)
InChIKeyPXZFYBYARMRDPK-UHFFFAOYSA-N
XLogP3.53
TPSA96.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(7-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-fluoro-6-(1H-pyrazol-4-yl)-3H-indole
CID 58164180
2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 135894313
2-[(1S)-1-amino-2-(3-methoxyphenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 135894316
2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]ethanamine
CID 70908897
(3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 117076481
N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 117075976
2-(6-propoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1H-benzimidazole
CID 58164372
2-[(R)-amino-(3-fluorophenoxy)methyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 135894305
N'-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-8-methoxy-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine
CID 70889578
6-(4,5-dihydro-1H-pyrazol-4-yl)-8-methoxy-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-quinazolin-4-one
CID 136617659
2-[2-(dimethylamino)ethoxy]-7-methoxy-3H-quinazolin-4-one
CID 154382532
N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 46900592

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-(dimethylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one?
The IUPAC name of 2-[7-[2-(dimethylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one (CID 135894308) is 2-[7-[2-(dimethylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-[7-[2-(dimethylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one?
The canonical SMILES for 2-[7-[2-(dimethylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one is COc1cc(-c2cn[nH]c2)cc2c(=O)[nH]c(C3CCc4ccc(OCCN(C)C)cc4C3)nc12.
What is the InChIKey of 2-[7-[2-(dimethylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one?
The InChIKey is PXZFYBYARMRDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-31(2)8-9-34-21-7-6-16-4-5-17(10-18(16)11-21)25-29-24-22(26(32)30-25)12-19(13-23(24)33-3)20-14-27-28-15-20/h6-7,11-15,17H,4-5,8-10H2,1-3H3,(H,27,28)(H,29,30,32).
What are the key properties of 2-[7-[2-(dimethylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one?
2-[7-[2-(dimethylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one has a molecular weight of 459.55 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-(dimethylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one is sourced from PubChem (CID 135894308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).