2-[2,4-dihydroxy-6-(2-phenylethyl)benzoyl]-N,N-dimethyl-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-6-carboxamide

C31H35N3O5 — CID 166486063

IUPAC2-[2,4-dihydroxy-6-(2-phenylethyl)benzoyl]-N,N-dimethyl-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCN(C)C(=O)c1cc2c(c(N[C@@H]3CCOC3)c1)CN(C(=O)c1c(O)cc(O)cc1CCc1ccccc1)CC2
InChIInChI=1S/C31H35N3O5/c1-33(2)30(37)23-14-21-10-12-34(18-26(21)27(16-23)32-24-11-13-39-19-24)31(38)29-22(15-25(35)17-28(29)36)9-8-20-6-4-3-5-7-20/h3-7,14-17,24,32,35-36H,8-13,18-19H2,1-2H3/t24-/m1/s1
InChIKeyMKYBESYVUZUFOO-XMMPIXPASA-N
MW529.64 g/mol
LogP3.98
Rot. Bonds7

About 2-[2,4-dihydroxy-6-(2-phenylethyl)benzoyl]-N,N-dimethyl-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-6-carboxamide

2-[2,4-dihydroxy-6-(2-phenylethyl)benzoyl]-N,N-dimethyl-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 166486063) has the molecular formula C31H35N3O5 and a molecular weight of 529.64 g/mol. Its IUPAC name is 2-[2,4-dihydroxy-6-(2-phenylethyl)benzoyl]-N,N-dimethyl-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound Name2-[2,4-dihydroxy-6-(2-phenylethyl)benzoyl]-N,N-dimethyl-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID166486063
Molecular FormulaC31H35N3O5
Molecular Weight529.64 g/mol
Exact Mass529.26
IUPAC Name2-[2,4-dihydroxy-6-(2-phenylethyl)benzoyl]-N,N-dimethyl-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCN(C)C(=O)c1cc2c(c(N[C@@H]3CCOC3)c1)CN(C(=O)c1c(O)cc(O)cc1CCc1ccccc1)CC2
InChIInChI=1S/C31H35N3O5/c1-33(2)30(37)23-14-21-10-12-34(18-26(21)27(16-23)32-24-11-13-39-19-24)31(38)29-22(15-25(35)17-28(29)36)9-8-20-6-4-3-5-7-20/h3-7,14-17,24,32,35-36H,8-13,18-19H2,1-2H3/t24-/m1/s1
InChIKeyMKYBESYVUZUFOO-XMMPIXPASA-N
XLogP3.98
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[(dimethylamino)methyl]-8-[[(3S)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 166485964
(2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[2-(dimethylamino)ethoxy]-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 166486033
(2,4-dihydroxy-6-phenylmethoxyphenyl)-[8-[[(3S)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 166486068
(2,4-dihydroxy-6-phenylmethoxyphenyl)-[8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 166485945
[2-(cyclopropylmethoxy)-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone
CID 166486034
[2-[(4-fluorophenyl)methoxy]-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone
CID 166486168
8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175530777
4-[[(3S)-oxolan-3-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylic acid
CID 175530858
4-amino-N,N-dimethyl-3-(oxan-4-ylamino)benzamide
CID 63360793
(2,4-dihydroxy-6-phenylmethoxyphenyl)-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 166485894
N-(oxolan-3-yl)-3-(2-phenylethyl)imidazo[4,5-b]pyridine-6-carboxamide
CID 175641497
[2-[(dimethylamino)methyl]-5,7-dihydro-4H-furo[2,3-c]pyridin-6-yl]-[4-(2-phenylethyl)phenyl]methanone
CID 19600027

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dihydroxy-6-(2-phenylethyl)benzoyl]-N,N-dimethyl-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of 2-[2,4-dihydroxy-6-(2-phenylethyl)benzoyl]-N,N-dimethyl-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 166486063) is 2-[2,4-dihydroxy-6-(2-phenylethyl)benzoyl]-N,N-dimethyl-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for 2-[2,4-dihydroxy-6-(2-phenylethyl)benzoyl]-N,N-dimethyl-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for 2-[2,4-dihydroxy-6-(2-phenylethyl)benzoyl]-N,N-dimethyl-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-6-carboxamide is CN(C)C(=O)c1cc2c(c(N[C@@H]3CCOC3)c1)CN(C(=O)c1c(O)cc(O)cc1CCc1ccccc1)CC2.
What is the InChIKey of 2-[2,4-dihydroxy-6-(2-phenylethyl)benzoyl]-N,N-dimethyl-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is MKYBESYVUZUFOO-XMMPIXPASA-N. The full InChI is InChI=1S/C31H35N3O5/c1-33(2)30(37)23-14-21-10-12-34(18-26(21)27(16-23)32-24-11-13-39-19-24)31(38)29-22(15-25(35)17-28(29)36)9-8-20-6-4-3-5-7-20/h3-7,14-17,24,32,35-36H,8-13,18-19H2,1-2H3/t24-/m1/s1.
What are the key properties of 2-[2,4-dihydroxy-6-(2-phenylethyl)benzoyl]-N,N-dimethyl-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
2-[2,4-dihydroxy-6-(2-phenylethyl)benzoyl]-N,N-dimethyl-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 529.64 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dihydroxy-6-(2-phenylethyl)benzoyl]-N,N-dimethyl-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 166486063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).