(9S,11S)-N-[(3-methylimidazol-4-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide

C26H32N6O2 — CID 51138157

IUPAC(9S,11S)-N-[(3-methylimidazol-4-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
SMILESCc1cc(Cn2cc3c4c(cccc42)[C@H](CC(C)C)N[C@H](C(=O)NCc2cncn2C)C3)no1
InChIInChI=1S/C26H32N6O2/c1-16(2)8-22-21-6-5-7-24-25(21)18(13-32(24)14-19-9-17(3)34-30-19)10-23(29-22)26(33)28-12-20-11-27-15-31(20)4/h5-7,9,11,13,15-16,22-23,29H,8,10,12,14H2,1-4H3,(H,28,33)/t22-,23-/m0/s1
InChIKeyGZDNDNKATDOVJS-GOTSBHOMSA-N
MW460.58 g/mol
LogP3.64
Rot. Bonds7

About (9S,11S)-N-[(3-methylimidazol-4-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide

(9S,11S)-N-[(3-methylimidazol-4-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide (PubChem CID 51138157) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is (9S,11S)-N-[(3-methylimidazol-4-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide.

Molecular Properties

Compound Name(9S,11S)-N-[(3-methylimidazol-4-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
PubChem CID51138157
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Name(9S,11S)-N-[(3-methylimidazol-4-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
SMILESCc1cc(Cn2cc3c4c(cccc42)[C@H](CC(C)C)N[C@H](C(=O)NCc2cncn2C)C3)no1
InChIInChI=1S/C26H32N6O2/c1-16(2)8-22-21-6-5-7-24-25(21)18(13-32(24)14-19-9-17(3)34-30-19)10-23(29-22)26(33)28-12-20-11-27-15-31(20)4/h5-7,9,11,13,15-16,22-23,29H,8,10,12,14H2,1-4H3,(H,28,33)/t22-,23-/m0/s1
InChIKeyGZDNDNKATDOVJS-GOTSBHOMSA-N
XLogP3.64
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (9S,11S)-N-[(3-methylimidazol-4-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S,11S)-N-[(3-methylimidazol-4-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide?
The IUPAC name of (9S,11S)-N-[(3-methylimidazol-4-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide (CID 51138157) is (9S,11S)-N-[(3-methylimidazol-4-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide.
What is the SMILES notation for (9S,11S)-N-[(3-methylimidazol-4-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide?
The canonical SMILES for (9S,11S)-N-[(3-methylimidazol-4-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide is Cc1cc(Cn2cc3c4c(cccc42)[C@H](CC(C)C)N[C@H](C(=O)NCc2cncn2C)C3)no1.
What is the InChIKey of (9S,11S)-N-[(3-methylimidazol-4-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide?
The InChIKey is GZDNDNKATDOVJS-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-16(2)8-22-21-6-5-7-24-25(21)18(13-32(24)14-19-9-17(3)34-30-19)10-23(29-22)26(33)28-12-20-11-27-15-31(20)4/h5-7,9,11,13,15-16,22-23,29H,8,10,12,14H2,1-4H3,(H,28,33)/t22-,23-/m0/s1.
What are the key properties of (9S,11S)-N-[(3-methylimidazol-4-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide?
(9S,11S)-N-[(3-methylimidazol-4-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide has a molecular weight of 460.58 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,11S)-N-[(3-methylimidazol-4-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide is sourced from PubChem (CID 51138157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).