3,4-dihydro-1H-isochromen-6-yl-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone

C20H25N3O2 — CID 167902135

IUPAC3,4-dihydro-1H-isochromen-6-yl-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCn1cc(C2CN(C(=O)c3ccc4c(c3)CCOC4)CC2(C)C)cn1
InChIInChI=1S/C20H25N3O2/c1-20(2)13-23(11-18(20)17-9-21-22(3)10-17)19(24)15-4-5-16-12-25-7-6-14(16)8-15/h4-5,8-10,18H,6-7,11-13H2,1-3H3
InChIKeyAXTUVYVDWQAEFN-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.76
Rot. Bonds2

About 3,4-dihydro-1H-isochromen-6-yl-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone

3,4-dihydro-1H-isochromen-6-yl-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 167902135) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3,4-dihydro-1H-isochromen-6-yl-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isochromen-6-yl-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
PubChem CID167902135
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name3,4-dihydro-1H-isochromen-6-yl-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCn1cc(C2CN(C(=O)c3ccc4c(c3)CCOC4)CC2(C)C)cn1
InChIInChI=1S/C20H25N3O2/c1-20(2)13-23(11-18(20)17-9-21-22(3)10-17)19(24)15-4-5-16-12-25-7-6-14(16)8-15/h4-5,8-10,18H,6-7,11-13H2,1-3H3
InChIKeyAXTUVYVDWQAEFN-UHFFFAOYSA-N
XLogP2.76
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 166407340
[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(4,6-dimethyl-2-pyridinyl)methanone
CID 154802217
4-bromo-N-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 167898886
(6-chloro-4-methyl-2-pyridinyl)-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 138039211
cyclopropylmethyl 3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxylate
CID 167879364
3,4-dihydro-1H-isochromen-6-yl-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 154783959
[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
CID 167838500
1-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
CID 138005162
3,4-dihydro-1H-isochromen-6-yl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 166244317
1-[4-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-(hydroxymethyl)piperazin-1-yl]-2-(1H-pyrazol-5-yl)ethanone
CID 167912571
6-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 126454100
[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone
CID 167815112

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isochromen-6-yl-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isochromen-6-yl-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone (CID 167902135) is 3,4-dihydro-1H-isochromen-6-yl-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isochromen-6-yl-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isochromen-6-yl-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone is Cn1cc(C2CN(C(=O)c3ccc4c(c3)CCOC4)CC2(C)C)cn1.
What is the InChIKey of 3,4-dihydro-1H-isochromen-6-yl-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is AXTUVYVDWQAEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-20(2)13-23(11-18(20)17-9-21-22(3)10-17)19(24)15-4-5-16-12-25-7-6-14(16)8-15/h4-5,8-10,18H,6-7,11-13H2,1-3H3.
What are the key properties of 3,4-dihydro-1H-isochromen-6-yl-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone?
3,4-dihydro-1H-isochromen-6-yl-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 339.44 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isochromen-6-yl-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 167902135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).