[2-[4-[(10S,14R)-14-methyl-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenyl]aziridin-2-yl]methanol

C23H30N4O3S — CID 145407117

IUPAC[2-[4-[(10S,14R)-14-methyl-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenyl]aziridin-2-yl]methanol
SMILESCSC(C)(C)c1nc(-c2ccc(C3(CO)CN3)cc2)nc2c1OC[C@@H]1COC[C@@H](C)N21
InChIInChI=1S/C23H30N4O3S/c1-14-9-29-10-17-11-30-18-19(22(2,3)31-4)25-20(26-21(18)27(14)17)15-5-7-16(8-6-15)23(13-28)12-24-23/h5-8,14,17,24,28H,9-13H2,1-4H3/t14-,17+,23?/m1/s1
InChIKeyQTCVZRGIYOVDSN-LEINNDDPSA-N
MW442.59 g/mol
LogP2.52
Rot. Bonds5

About [2-[4-[(10S,14R)-14-methyl-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenyl]aziridin-2-yl]methanol

[2-[4-[(10S,14R)-14-methyl-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenyl]aziridin-2-yl]methanol (PubChem CID 145407117) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is [2-[4-[(10S,14R)-14-methyl-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenyl]aziridin-2-yl]methanol.

Molecular Properties

Compound Name[2-[4-[(10S,14R)-14-methyl-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenyl]aziridin-2-yl]methanol
PubChem CID145407117
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name[2-[4-[(10S,14R)-14-methyl-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenyl]aziridin-2-yl]methanol
SMILESCSC(C)(C)c1nc(-c2ccc(C3(CO)CN3)cc2)nc2c1OC[C@@H]1COC[C@@H](C)N21
InChIInChI=1S/C23H30N4O3S/c1-14-9-29-10-17-11-30-18-19(22(2,3)31-4)25-20(26-21(18)27(14)17)15-5-7-16(8-6-15)23(13-28)12-24-23/h5-8,14,17,24,28H,9-13H2,1-4H3/t14-,17+,23?/m1/s1
InChIKeyQTCVZRGIYOVDSN-LEINNDDPSA-N
XLogP2.52
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[(10S,14R)-14-methyl-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenyl]aziridin-2-yl]methanol?
The IUPAC name of [2-[4-[(10S,14R)-14-methyl-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenyl]aziridin-2-yl]methanol (CID 145407117) is [2-[4-[(10S,14R)-14-methyl-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenyl]aziridin-2-yl]methanol.
What is the SMILES notation for [2-[4-[(10S,14R)-14-methyl-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenyl]aziridin-2-yl]methanol?
The canonical SMILES for [2-[4-[(10S,14R)-14-methyl-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenyl]aziridin-2-yl]methanol is CSC(C)(C)c1nc(-c2ccc(C3(CO)CN3)cc2)nc2c1OC[C@@H]1COC[C@@H](C)N21.
What is the InChIKey of [2-[4-[(10S,14R)-14-methyl-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenyl]aziridin-2-yl]methanol?
The InChIKey is QTCVZRGIYOVDSN-LEINNDDPSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-14-9-29-10-17-11-30-18-19(22(2,3)31-4)25-20(26-21(18)27(14)17)15-5-7-16(8-6-15)23(13-28)12-24-23/h5-8,14,17,24,28H,9-13H2,1-4H3/t14-,17+,23?/m1/s1.
What are the key properties of [2-[4-[(10S,14R)-14-methyl-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenyl]aziridin-2-yl]methanol?
[2-[4-[(10S,14R)-14-methyl-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenyl]aziridin-2-yl]methanol has a molecular weight of 442.59 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(10S,14R)-14-methyl-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenyl]aziridin-2-yl]methanol is sourced from PubChem (CID 145407117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).