[2-(cyclopropylmethoxy)-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone

C23H26N2O5 — CID 166486034

IUPAC[2-(cyclopropylmethoxy)-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone
SMILESO=C(c1c(O)cc(O)cc1OCC1CC1)N1Cc2cccc(NC3CCOC3)c2C1
InChIInChI=1S/C23H26N2O5/c26-17-8-20(27)22(21(9-17)30-12-14-4-5-14)23(28)25-10-15-2-1-3-19(18(15)11-25)24-16-6-7-29-13-16/h1-3,8-9,14,16,24,26-27H,4-7,10-13H2
InChIKeySZBXABAWHYWXKK-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.24
Rot. Bonds6

About [2-(cyclopropylmethoxy)-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone

[2-(cyclopropylmethoxy)-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 166486034) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is [2-(cyclopropylmethoxy)-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name[2-(cyclopropylmethoxy)-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone
PubChem CID166486034
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name[2-(cyclopropylmethoxy)-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone
SMILESO=C(c1c(O)cc(O)cc1OCC1CC1)N1Cc2cccc(NC3CCOC3)c2C1
InChIInChI=1S/C23H26N2O5/c26-17-8-20(27)22(21(9-17)30-12-14-4-5-14)23(28)25-10-15-2-1-3-19(18(15)11-25)24-16-6-7-29-13-16/h1-3,8-9,14,16,24,26-27H,4-7,10-13H2
InChIKeySZBXABAWHYWXKK-UHFFFAOYSA-N
XLogP3.24
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-(cyclopropylmethoxy)-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone with MolForge

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Related Compounds

[2-[(4-fluorophenyl)methoxy]-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone
CID 166486168
(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
(2,4-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-[(1-methylpiperidin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 166486138
8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175530777
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
tert-butyl 3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxymethyl]azetidine-1-carboxylate
CID 166485944
3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxy]cyclobutane-1-carbonitrile
CID 166486123
[4-(cyclohexylamino)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 58245989
(E)-N-[2-[2-(cyclohexylmethoxy)-4,6-dihydroxy-3-methylbenzoyl]-1,3-dihydroisoindol-4-yl]-4-pyrrolidin-1-ylbut-2-enamide
CID 168899379

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylmethoxy)-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of [2-(cyclopropylmethoxy)-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone (CID 166486034) is [2-(cyclopropylmethoxy)-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for [2-(cyclopropylmethoxy)-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for [2-(cyclopropylmethoxy)-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone is O=C(c1c(O)cc(O)cc1OCC1CC1)N1Cc2cccc(NC3CCOC3)c2C1.
What is the InChIKey of [2-(cyclopropylmethoxy)-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is SZBXABAWHYWXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c26-17-8-20(27)22(21(9-17)30-12-14-4-5-14)23(28)25-10-15-2-1-3-19(18(15)11-25)24-16-6-7-29-13-16/h1-3,8-9,14,16,24,26-27H,4-7,10-13H2.
What are the key properties of [2-(cyclopropylmethoxy)-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone?
[2-(cyclopropylmethoxy)-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 410.47 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylmethoxy)-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 166486034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).