(10S,13S)-10-[(2S)-butan-2-yl]-13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one

C22H31N3O2 — CID 56601651

IUPAC(10S,13S)-10-[(2S)-butan-2-yl]-13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
SMILESC=CC(C)(C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H]([C@@H](C)CC)N2
InChIInChI=1S/C22H31N3O2/c1-6-13(3)19-21(27)24-15(12-26)10-14-11-23-20-16(22(4,5)7-2)8-9-17(25-19)18(14)20/h7-9,11,13,15,19,23,25-26H,2,6,10,12H2,1,3-5H3,(H,24,27)/t13-,15-,19-/m0/s1
InChIKeyRNSOUHHDODDYEH-RFUYNDQBSA-N
MW369.51 g/mol
LogP3.49
Rot. Bonds5

About (10S,13S)-10-[(2S)-butan-2-yl]-13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one

(10S,13S)-10-[(2S)-butan-2-yl]-13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one (PubChem CID 56601651) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is (10S,13S)-10-[(2S)-butan-2-yl]-13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one.

Molecular Properties

Compound Name(10S,13S)-10-[(2S)-butan-2-yl]-13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
PubChem CID56601651
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name(10S,13S)-10-[(2S)-butan-2-yl]-13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
SMILESC=CC(C)(C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H]([C@@H](C)CC)N2
InChIInChI=1S/C22H31N3O2/c1-6-13(3)19-21(27)24-15(12-26)10-14-11-23-20-16(22(4,5)7-2)8-9-17(25-19)18(14)20/h7-9,11,13,15,19,23,25-26H,2,6,10,12H2,1,3-5H3,(H,24,27)/t13-,15-,19-/m0/s1
InChIKeyRNSOUHHDODDYEH-RFUYNDQBSA-N
XLogP3.49
TPSA77.15 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10S,13S)-10-[(2S)-butan-2-yl]-13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one?
The IUPAC name of (10S,13S)-10-[(2S)-butan-2-yl]-13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one (CID 56601651) is (10S,13S)-10-[(2S)-butan-2-yl]-13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one.
What is the SMILES notation for (10S,13S)-10-[(2S)-butan-2-yl]-13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one?
The canonical SMILES for (10S,13S)-10-[(2S)-butan-2-yl]-13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one is C=CC(C)(C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H]([C@@H](C)CC)N2.
What is the InChIKey of (10S,13S)-10-[(2S)-butan-2-yl]-13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one?
The InChIKey is RNSOUHHDODDYEH-RFUYNDQBSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-6-13(3)19-21(27)24-15(12-26)10-14-11-23-20-16(22(4,5)7-2)8-9-17(25-19)18(14)20/h7-9,11,13,15,19,23,25-26H,2,6,10,12H2,1,3-5H3,(H,24,27)/t13-,15-,19-/m0/s1.
What are the key properties of (10S,13S)-10-[(2S)-butan-2-yl]-13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one?
(10S,13S)-10-[(2S)-butan-2-yl]-13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one has a molecular weight of 369.51 g/mol, XLogP of 3.49, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S)-10-[(2S)-butan-2-yl]-13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one is sourced from PubChem (CID 56601651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).