[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[3-(2-morpholin-4-ylethyl)-2,4-dioxoquinazolin-1-yl]acetate

C34H35Cl2F2N4O7+ — CID 140605747

IUPAC[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[3-(2-morpholin-4-ylethyl)-2,4-dioxoquinazolin-1-yl]acetate
SMILESO=C(Cn1c(=O)n(CCN2CCOCC2)c(=O)c2ccccc21)O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIInChI=1S/C34H34Cl2F2N4O7/c35-25-17-39-18-26(36)24(25)16-29(22-7-8-28(49-33(37)38)30(15-22)47-20-21-5-6-21)48-31(43)19-42-27-4-2-1-3-23(27)32(44)41(34(42)45)10-9-40-11-13-46-14-12-40/h1-4,7-8,15,17-18,21,29,33H,5-6,9-14,16,19-20H2/p+1/t29-/m0/s1
InChIKeyBJYGAVQUWINBLH-LJAQVGFWSA-O
MW720.58 g/mol
LogP4.53
Rot. Bonds14

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[3-(2-morpholin-4-ylethyl)-2,4-dioxoquinazolin-1-yl]acetate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[3-(2-morpholin-4-ylethyl)-2,4-dioxoquinazolin-1-yl]acetate (PubChem CID 140605747) has the molecular formula C34H35Cl2F2N4O7+ and a molecular weight of 720.58 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[3-(2-morpholin-4-ylethyl)-2,4-dioxoquinazolin-1-yl]acetate.

Molecular Properties

Compound Name[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[3-(2-morpholin-4-ylethyl)-2,4-dioxoquinazolin-1-yl]acetate
PubChem CID140605747
Molecular FormulaC34H35Cl2F2N4O7+
Molecular Weight720.58 g/mol
Exact Mass719.18
IUPAC Name[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[3-(2-morpholin-4-ylethyl)-2,4-dioxoquinazolin-1-yl]acetate
SMILESO=C(Cn1c(=O)n(CCN2CCOCC2)c(=O)c2ccccc21)O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIInChI=1S/C34H34Cl2F2N4O7/c35-25-17-39-18-26(36)24(25)16-29(22-7-8-28(49-33(37)38)30(15-22)47-20-21-5-6-21)48-31(43)19-42-27-4-2-1-3-23(27)32(44)41(34(42)45)10-9-40-11-13-46-14-12-40/h1-4,7-8,15,17-18,21,29,33H,5-6,9-14,16,19-20H2/p+1/t29-/m0/s1
InChIKeyBJYGAVQUWINBLH-LJAQVGFWSA-O
XLogP4.53
TPSA115.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.58
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(2,4-dioxoquinazolin-1-yl)acetate
CID 140605754
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(benzimidazol-1-yl)acetate
CID 140605772
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-(benzenesulfonyl)morpholine-2-carboxylate
CID 140603733
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[hydroxy(methyl)amino]oxy-4-(2-morpholin-4-ylethoxy)benzoate
CID 144638718
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate
CID 140642665
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(2,4-dioxo-1H-quinazolin-3-yl)acetate
CID 71554258
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-methoxy-5-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzoate
CID 140642711
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-hydroxy-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate
CID 144638790
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[cyclopropylsulfonyl(2-morpholin-4-ylethyl)amino]-2-hydroxybenzoate
CID 140642643
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(5-amino-1,3-dioxoisoindol-2-yl)acetate hydroxide
CID 162322135
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-benzyl-1,3-thiazolidine-2-carboxylate hydroxide
CID 161341139
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 1-(benzenesulfonyl)azetidine-3-carboxylate hydroxide
CID 162310793

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[3-(2-morpholin-4-ylethyl)-2,4-dioxoquinazolin-1-yl]acetate?
The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[3-(2-morpholin-4-ylethyl)-2,4-dioxoquinazolin-1-yl]acetate (CID 140605747) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[3-(2-morpholin-4-ylethyl)-2,4-dioxoquinazolin-1-yl]acetate.
What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[3-(2-morpholin-4-ylethyl)-2,4-dioxoquinazolin-1-yl]acetate?
The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[3-(2-morpholin-4-ylethyl)-2,4-dioxoquinazolin-1-yl]acetate is O=C(Cn1c(=O)n(CCN2CCOCC2)c(=O)c2ccccc21)O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.
What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[3-(2-morpholin-4-ylethyl)-2,4-dioxoquinazolin-1-yl]acetate?
The InChIKey is BJYGAVQUWINBLH-LJAQVGFWSA-O. The full InChI is InChI=1S/C34H34Cl2F2N4O7/c35-25-17-39-18-26(36)24(25)16-29(22-7-8-28(49-33(37)38)30(15-22)47-20-21-5-6-21)48-31(43)19-42-27-4-2-1-3-23(27)32(44)41(34(42)45)10-9-40-11-13-46-14-12-40/h1-4,7-8,15,17-18,21,29,33H,5-6,9-14,16,19-20H2/p+1/t29-/m0/s1.
What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[3-(2-morpholin-4-ylethyl)-2,4-dioxoquinazolin-1-yl]acetate?
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[3-(2-morpholin-4-ylethyl)-2,4-dioxoquinazolin-1-yl]acetate has a molecular weight of 720.58 g/mol, XLogP of 4.53, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[3-(2-morpholin-4-ylethyl)-2,4-dioxoquinazolin-1-yl]acetate is sourced from PubChem (CID 140605747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).