N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-pyrazol-1-ylbutanamide;methane

C23H34N4O4 — CID 158827345

IUPACN-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-pyrazol-1-ylbutanamide;methane
SMILESC.O=C(CCCn1cccn1)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H30N4O4.CH4/c27-21(5-3-11-26-12-4-8-23-26)24-18(16-25-9-1-2-10-25)22(28)17-6-7-19-20(15-17)30-14-13-29-19;/h4,6-8,12,15,18,22,28H,1-3,5,9-11,13-14,16H2,(H,24,27);1H4/t18-,22-;/m1./s1
InChIKeyIWPRDVMDGICYOE-TVNLMDKXSA-N
MW430.55 g/mol
LogP2.38
Rot. Bonds9

About N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-pyrazol-1-ylbutanamide;methane

N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-pyrazol-1-ylbutanamide;methane (PubChem CID 158827345) has the molecular formula C23H34N4O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-pyrazol-1-ylbutanamide;methane.

Molecular Properties

Compound NameN-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-pyrazol-1-ylbutanamide;methane
PubChem CID158827345
Molecular FormulaC23H34N4O4
Molecular Weight430.55 g/mol
Exact Mass430.26
IUPAC NameN-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-pyrazol-1-ylbutanamide;methane
SMILESC.O=C(CCCn1cccn1)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H30N4O4.CH4/c27-21(5-3-11-26-12-4-8-23-26)24-18(16-25-9-1-2-10-25)22(28)17-6-7-19-20(15-17)30-14-13-29-19;/h4,6-8,12,15,18,22,28H,1-3,5,9-11,13-14,16H2,(H,24,27);1H4/t18-,22-;/m1./s1
InChIKeyIWPRDVMDGICYOE-TVNLMDKXSA-N
XLogP2.38
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-pyrazol-1-ylbutanamide;methane with MolForge

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Related Compounds

N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]nonanamide
CID 59280122
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-oxo-5-phenylpentanamide
CID 25262253
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(3-oxo-1H-isoindol-2-yl)butanamide
CID 59530874
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-ethylphenyl)-7-oxoheptanamide
CID 149333264
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide
CID 118402901
4-(benzotriazol-1-yloxy)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]butanamide
CID 59531185
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-6-(3-oxo-1H-isoindol-2-yl)hexanamide
CID 59530829
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(oxan-4-yl)propanamide
CID 58369379
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-ethoxyphenoxy)propanamide
CID 46196108
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(4-methylpiperidin-1-yl)propan-2-yl]octanamide;methane
CID 160876925
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 59530761
(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylbut-3-en-1-ol;N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]hexadecanamide
CID 91468091

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-pyrazol-1-ylbutanamide;methane?
The IUPAC name of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-pyrazol-1-ylbutanamide;methane (CID 158827345) is N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-pyrazol-1-ylbutanamide;methane.
What is the SMILES notation for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-pyrazol-1-ylbutanamide;methane?
The canonical SMILES for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-pyrazol-1-ylbutanamide;methane is C.O=C(CCCn1cccn1)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-pyrazol-1-ylbutanamide;methane?
The InChIKey is IWPRDVMDGICYOE-TVNLMDKXSA-N. The full InChI is InChI=1S/C22H30N4O4.CH4/c27-21(5-3-11-26-12-4-8-23-26)24-18(16-25-9-1-2-10-25)22(28)17-6-7-19-20(15-17)30-14-13-29-19;/h4,6-8,12,15,18,22,28H,1-3,5,9-11,13-14,16H2,(H,24,27);1H4/t18-,22-;/m1./s1.
What are the key properties of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-pyrazol-1-ylbutanamide;methane?
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-pyrazol-1-ylbutanamide;methane has a molecular weight of 430.55 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-pyrazol-1-ylbutanamide;methane is sourced from PubChem (CID 158827345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).