(2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[(dimethylamino)methyl]-8-[[(3S)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C30H35N3O5 — CID 166485964

IUPAC(2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[(dimethylamino)methyl]-8-[[(3S)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCN(C)Cc1cc2c(c(N[C@H]3CCOC3)c1)CN(C(=O)c1c(O)cc(O)cc1OCc1ccccc1)CC2
InChIInChI=1S/C30H35N3O5/c1-32(2)16-21-12-22-8-10-33(17-25(22)26(13-21)31-23-9-11-37-19-23)30(36)29-27(35)14-24(34)15-28(29)38-18-20-6-4-3-5-7-20/h3-7,12-15,23,31,34-35H,8-11,16-19H2,1-2H3/t23-/m0/s1
InChIKeyDMZGYYCMRWIEBY-QHCPKHFHSA-N
MW517.63 g/mol
LogP4.14
Rot. Bonds8

About (2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[(dimethylamino)methyl]-8-[[(3S)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[(dimethylamino)methyl]-8-[[(3S)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 166485964) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is (2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[(dimethylamino)methyl]-8-[[(3S)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[(dimethylamino)methyl]-8-[[(3S)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID166485964
Molecular FormulaC30H35N3O5
Molecular Weight517.63 g/mol
Exact Mass517.26
IUPAC Name(2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[(dimethylamino)methyl]-8-[[(3S)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCN(C)Cc1cc2c(c(N[C@H]3CCOC3)c1)CN(C(=O)c1c(O)cc(O)cc1OCc1ccccc1)CC2
InChIInChI=1S/C30H35N3O5/c1-32(2)16-21-12-22-8-10-33(17-25(22)26(13-21)31-23-9-11-37-19-23)30(36)29-27(35)14-24(34)15-28(29)38-18-20-6-4-3-5-7-20/h3-7,12-15,23,31,34-35H,8-11,16-19H2,1-2H3/t23-/m0/s1
InChIKeyDMZGYYCMRWIEBY-QHCPKHFHSA-N
XLogP4.14
TPSA94.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[(dimethylamino)methyl]-8-[[(3S)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

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Related Compounds

(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-[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
(2,4-dihydroxy-6-phenylmethoxyphenyl)-[8-[(1-methylpiperidin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 166486138
[2-[(4-fluorophenyl)methoxy]-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone
CID 166486168
[2-(cyclopropylmethoxy)-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone
CID 166486034
(2,4-dihydroxy-6-phenylmethoxyphenyl)-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 166485894
2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 166486107
8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175530777
2-[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]acetamide
CID 175530870
3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxy]cyclobutane-1-carbonitrile
CID 166486123

Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[(dimethylamino)methyl]-8-[[(3S)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[(dimethylamino)methyl]-8-[[(3S)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 166485964) is (2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[(dimethylamino)methyl]-8-[[(3S)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[(dimethylamino)methyl]-8-[[(3S)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[(dimethylamino)methyl]-8-[[(3S)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CN(C)Cc1cc2c(c(N[C@H]3CCOC3)c1)CN(C(=O)c1c(O)cc(O)cc1OCc1ccccc1)CC2.
What is the InChIKey of (2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[(dimethylamino)methyl]-8-[[(3S)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is DMZGYYCMRWIEBY-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H35N3O5/c1-32(2)16-21-12-22-8-10-33(17-25(22)26(13-21)31-23-9-11-37-19-23)30(36)29-27(35)14-24(34)15-28(29)38-18-20-6-4-3-5-7-20/h3-7,12-15,23,31,34-35H,8-11,16-19H2,1-2H3/t23-/m0/s1.
What are the key properties of (2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[(dimethylamino)methyl]-8-[[(3S)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[(dimethylamino)methyl]-8-[[(3S)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 517.63 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[(dimethylamino)methyl]-8-[[(3S)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 166485964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).