(3R,3aS)-6-[4-[[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]methyl]phenyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

C21H25N5O3 — CID 143980864

IUPAC(3R,3aS)-6-[4-[[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]methyl]phenyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESNN/C=C(\N)CNCc1ccc(-c2ccc3c(c2)C[C@H]2[C@H](CO)OC(=O)N32)cc1
InChIInChI=1S/C21H25N5O3/c22-17(11-25-23)10-24-9-13-1-3-14(4-2-13)15-5-6-18-16(7-15)8-19-20(12-27)29-21(28)26(18)19/h1-7,11,19-20,24-25,27H,8-10,12,22-23H2/b17-11-/t19-,20-/m0/s1
InChIKeyRXFIDQVSVRXPKQ-UGRGDJTCSA-N
MW395.46 g/mol
LogP0.95
Rot. Bonds7

About (3R,3aS)-6-[4-[[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]methyl]phenyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

(3R,3aS)-6-[4-[[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]methyl]phenyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 143980864) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is (3R,3aS)-6-[4-[[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]methyl]phenyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

Molecular Properties

Compound Name(3R,3aS)-6-[4-[[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]methyl]phenyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
PubChem CID143980864
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name(3R,3aS)-6-[4-[[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]methyl]phenyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESNN/C=C(\N)CNCc1ccc(-c2ccc3c(c2)C[C@H]2[C@H](CO)OC(=O)N32)cc1
InChIInChI=1S/C21H25N5O3/c22-17(11-25-23)10-24-9-13-1-3-14(4-2-13)15-5-6-18-16(7-15)8-19-20(12-27)29-21(28)26(18)19/h1-7,11,19-20,24-25,27H,8-10,12,22-23H2/b17-11-/t19-,20-/m0/s1
InChIKeyRXFIDQVSVRXPKQ-UGRGDJTCSA-N
XLogP0.95
TPSA125.87 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 50.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS)-6-[4-[[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]methyl]phenyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The IUPAC name of (3R,3aS)-6-[4-[[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]methyl]phenyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (CID 143980864) is (3R,3aS)-6-[4-[[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]methyl]phenyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.
What is the SMILES notation for (3R,3aS)-6-[4-[[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]methyl]phenyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The canonical SMILES for (3R,3aS)-6-[4-[[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]methyl]phenyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is NN/C=C(\N)CNCc1ccc(-c2ccc3c(c2)C[C@H]2[C@H](CO)OC(=O)N32)cc1.
What is the InChIKey of (3R,3aS)-6-[4-[[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]methyl]phenyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The InChIKey is RXFIDQVSVRXPKQ-UGRGDJTCSA-N. The full InChI is InChI=1S/C21H25N5O3/c22-17(11-25-23)10-24-9-13-1-3-14(4-2-13)15-5-6-18-16(7-15)8-19-20(12-27)29-21(28)26(18)19/h1-7,11,19-20,24-25,27H,8-10,12,22-23H2/b17-11-/t19-,20-/m0/s1.
What are the key properties of (3R,3aS)-6-[4-[[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]methyl]phenyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
(3R,3aS)-6-[4-[[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]methyl]phenyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one has a molecular weight of 395.46 g/mol, XLogP of 0.95, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-6-[4-[[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]methyl]phenyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is sourced from PubChem (CID 143980864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).