[5-[(3R,3aS)-3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-[(Z)-1-diazenylprop-1-en-2-yl]azanium

C19H20N5O3+ — CID 143980856

IUPAC[5-[(3R,3aS)-3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-[(Z)-1-diazenylprop-1-en-2-yl]azanium
SMILES[H]/N=N/C=C(/C)[NH2+]c1ccc(-c2ccc3c(c2)C[C@H]2[C@H](CO)OC(=O)N32)cn1
InChIInChI=1S/C19H19N5O3/c1-11(8-22-20)23-18-5-3-13(9-21-18)12-2-4-15-14(6-12)7-16-17(10-25)27-19(26)24(15)16/h2-6,8-9,16-17,20,25H,7,10H2,1H3,(H,21,23)/p+1/b11-8-,22-20+/t16-,17-/m0/s1
InChIKeyCZPRCSGQCXMBFO-ZLMJFJIJSA-O
MW366.40 g/mol
LogP2.08
Rot. Bonds5

About [5-[(3R,3aS)-3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-[(Z)-1-diazenylprop-1-en-2-yl]azanium

[5-[(3R,3aS)-3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-[(Z)-1-diazenylprop-1-en-2-yl]azanium (PubChem CID 143980856) has the molecular formula C19H20N5O3+ and a molecular weight of 366.40 g/mol. Its IUPAC name is [5-[(3R,3aS)-3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-[(Z)-1-diazenylprop-1-en-2-yl]azanium.

Molecular Properties

Compound Name[5-[(3R,3aS)-3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-[(Z)-1-diazenylprop-1-en-2-yl]azanium
PubChem CID143980856
Molecular FormulaC19H20N5O3+
Molecular Weight366.40 g/mol
Exact Mass366.16
IUPAC Name[5-[(3R,3aS)-3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-[(Z)-1-diazenylprop-1-en-2-yl]azanium
SMILES[H]/N=N/C=C(/C)[NH2+]c1ccc(-c2ccc3c(c2)C[C@H]2[C@H](CO)OC(=O)N32)cn1
InChIInChI=1S/C19H19N5O3/c1-11(8-22-20)23-18-5-3-13(9-21-18)12-2-4-15-14(6-12)7-16-17(10-25)27-19(26)24(15)16/h2-6,8-9,16-17,20,25H,7,10H2,1H3,(H,21,23)/p+1/b11-8-,22-20+/t16-,17-/m0/s1
InChIKeyCZPRCSGQCXMBFO-ZLMJFJIJSA-O
XLogP2.08
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(3R,3aS)-3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-[(Z)-1-diazenylprop-1-en-2-yl]azanium?
The IUPAC name of [5-[(3R,3aS)-3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-[(Z)-1-diazenylprop-1-en-2-yl]azanium (CID 143980856) is [5-[(3R,3aS)-3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-[(Z)-1-diazenylprop-1-en-2-yl]azanium.
What is the SMILES notation for [5-[(3R,3aS)-3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-[(Z)-1-diazenylprop-1-en-2-yl]azanium?
The canonical SMILES for [5-[(3R,3aS)-3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-[(Z)-1-diazenylprop-1-en-2-yl]azanium is [H]/N=N/C=C(/C)[NH2+]c1ccc(-c2ccc3c(c2)C[C@H]2[C@H](CO)OC(=O)N32)cn1.
What is the InChIKey of [5-[(3R,3aS)-3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-[(Z)-1-diazenylprop-1-en-2-yl]azanium?
The InChIKey is CZPRCSGQCXMBFO-ZLMJFJIJSA-O. The full InChI is InChI=1S/C19H19N5O3/c1-11(8-22-20)23-18-5-3-13(9-21-18)12-2-4-15-14(6-12)7-16-17(10-25)27-19(26)24(15)16/h2-6,8-9,16-17,20,25H,7,10H2,1H3,(H,21,23)/p+1/b11-8-,22-20+/t16-,17-/m0/s1.
What are the key properties of [5-[(3R,3aS)-3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-[(Z)-1-diazenylprop-1-en-2-yl]azanium?
[5-[(3R,3aS)-3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-[(Z)-1-diazenylprop-1-en-2-yl]azanium has a molecular weight of 366.40 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3R,3aS)-3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-[(Z)-1-diazenylprop-1-en-2-yl]azanium is sourced from PubChem (CID 143980856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).