(3R,3aS)-3-(hydroxymethyl)-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

C21H21N5O3 — CID 59243279

IUPAC(3R,3aS)-3-(hydroxymethyl)-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESO=C1O[C@@H](CO)[C@@H]2Cc3cc(-c4ccc(CNCc5cn[nH]n5)cc4)ccc3N12
InChIInChI=1S/C21H21N5O3/c27-12-20-19-8-16-7-15(5-6-18(16)26(19)21(28)29-20)14-3-1-13(2-4-14)9-22-10-17-11-23-25-24-17/h1-7,11,19-20,22,27H,8-10,12H2,(H,23,24,25)/t19-,20-/m0/s1
InChIKeyIYMNQDBUYCPNIF-PMACEKPBSA-N
MW391.43 g/mol
LogP2.00
Rot. Bonds6

About (3R,3aS)-3-(hydroxymethyl)-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

(3R,3aS)-3-(hydroxymethyl)-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 59243279) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is (3R,3aS)-3-(hydroxymethyl)-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

Molecular Properties

Compound Name(3R,3aS)-3-(hydroxymethyl)-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
PubChem CID59243279
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name(3R,3aS)-3-(hydroxymethyl)-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESO=C1O[C@@H](CO)[C@@H]2Cc3cc(-c4ccc(CNCc5cn[nH]n5)cc4)ccc3N12
InChIInChI=1S/C21H21N5O3/c27-12-20-19-8-16-7-15(5-6-18(16)26(19)21(28)29-20)14-3-1-13(2-4-14)9-22-10-17-11-23-25-24-17/h1-7,11,19-20,22,27H,8-10,12H2,(H,23,24,25)/t19-,20-/m0/s1
InChIKeyIYMNQDBUYCPNIF-PMACEKPBSA-N
XLogP2.00
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,3aS)-3-(hydroxymethyl)-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS)-3-(hydroxymethyl)-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The IUPAC name of (3R,3aS)-3-(hydroxymethyl)-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (CID 59243279) is (3R,3aS)-3-(hydroxymethyl)-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.
What is the SMILES notation for (3R,3aS)-3-(hydroxymethyl)-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The canonical SMILES for (3R,3aS)-3-(hydroxymethyl)-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is O=C1O[C@@H](CO)[C@@H]2Cc3cc(-c4ccc(CNCc5cn[nH]n5)cc4)ccc3N12.
What is the InChIKey of (3R,3aS)-3-(hydroxymethyl)-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The InChIKey is IYMNQDBUYCPNIF-PMACEKPBSA-N. The full InChI is InChI=1S/C21H21N5O3/c27-12-20-19-8-16-7-15(5-6-18(16)26(19)21(28)29-20)14-3-1-13(2-4-14)9-22-10-17-11-23-25-24-17/h1-7,11,19-20,22,27H,8-10,12H2,(H,23,24,25)/t19-,20-/m0/s1.
What are the key properties of (3R,3aS)-3-(hydroxymethyl)-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
(3R,3aS)-3-(hydroxymethyl)-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one has a molecular weight of 391.43 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-3-(hydroxymethyl)-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is sourced from PubChem (CID 59243279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).