[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone

C18H21N3O4 — CID 95202129

IUPAC[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone
SMILESCOc1cccc2c1OC[C@H](C(=O)N1Cc3cnn(CCO)c3C1)C2
InChIInChI=1S/C18H21N3O4/c1-24-16-4-2-3-12-7-13(11-25-17(12)16)18(23)20-9-14-8-19-21(5-6-22)15(14)10-20/h2-4,8,13,22H,5-7,9-11H2,1H3/t13-/m1/s1
InChIKeyVJDHRYYVSYKRCF-CYBMUJFWSA-N
MW343.38 g/mol
LogP0.98
Rot. Bonds4

About [1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone

[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone (PubChem CID 95202129) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is [1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone.

Molecular Properties

Compound Name[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone
PubChem CID95202129
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone
SMILESCOc1cccc2c1OC[C@H](C(=O)N1Cc3cnn(CCO)c3C1)C2
InChIInChI=1S/C18H21N3O4/c1-24-16-4-2-3-12-7-13(11-25-17(12)16)18(23)20-9-14-8-19-21(5-6-22)15(14)10-20/h2-4,8,13,22H,5-7,9-11H2,1H3/t13-/m1/s1
InChIKeyVJDHRYYVSYKRCF-CYBMUJFWSA-N
XLogP0.98
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone with MolForge

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Related Compounds

(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-(1,4-oxazepan-4-yl)methanone
CID 70718890
(3R)-8-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 7023638
(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-(4-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 72871709
(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-[4-(1-methylimidazol-2-yl)piperidin-1-yl]methanone
CID 74243509
(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 170509426
2-cyclopentyl-1-[4-(8-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 137344339
(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 72854779
4-[(3R)-8-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-1-(4-methylphenyl)piperazin-2-one
CID 96573246
[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95283159
(3S)-N-ethyl-8-methoxy-N-(2-pyrazol-1-ylethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 97144519
7-[(3S)-8-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136804297
(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone
CID 126806775

Frequently Asked Questions

What is the IUPAC name of [1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone?
The IUPAC name of [1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone (CID 95202129) is [1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone.
What is the SMILES notation for [1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone?
The canonical SMILES for [1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone is COc1cccc2c1OC[C@H](C(=O)N1Cc3cnn(CCO)c3C1)C2.
What is the InChIKey of [1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone?
The InChIKey is VJDHRYYVSYKRCF-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-24-16-4-2-3-12-7-13(11-25-17(12)16)18(23)20-9-14-8-19-21(5-6-22)15(14)10-20/h2-4,8,13,22H,5-7,9-11H2,1H3/t13-/m1/s1.
What are the key properties of [1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone?
[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone has a molecular weight of 343.38 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone is sourced from PubChem (CID 95202129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).