(11R,15S)-4-(1H-imidazol-2-ylmethyl)-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one

C15H17N7O — CID 10543051

IUPAC(11R,15S)-4-(1H-imidazol-2-ylmethyl)-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
SMILESCN1C(=O)c2[nH]c(Cc3ncc[nH]3)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C15H17N7O/c1-21-14(23)12-13(20-11(19-12)7-10-16-5-6-17-10)22-9-4-2-3-8(9)18-15(21)22/h5-6,8-9H,2-4,7H2,1H3,(H,16,17)(H,19,20)/t8-,9+/m1/s1
InChIKeyKMYOXGWXJSPRMG-BDAKNGLRSA-N
MW311.35 g/mol
LogP0.91
Rot. Bonds2

About (11R,15S)-4-(1H-imidazol-2-ylmethyl)-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one

(11R,15S)-4-(1H-imidazol-2-ylmethyl)-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one (PubChem CID 10543051) has the molecular formula C15H17N7O and a molecular weight of 311.35 g/mol. Its IUPAC name is (11R,15S)-4-(1H-imidazol-2-ylmethyl)-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one.

Molecular Properties

Compound Name(11R,15S)-4-(1H-imidazol-2-ylmethyl)-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
PubChem CID10543051
Molecular FormulaC15H17N7O
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name(11R,15S)-4-(1H-imidazol-2-ylmethyl)-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
SMILESCN1C(=O)c2[nH]c(Cc3ncc[nH]3)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C15H17N7O/c1-21-14(23)12-13(20-11(19-12)7-10-16-5-6-17-10)22-9-4-2-3-8(9)18-15(21)22/h5-6,8-9H,2-4,7H2,1H3,(H,16,17)(H,19,20)/t8-,9+/m1/s1
InChIKeyKMYOXGWXJSPRMG-BDAKNGLRSA-N
XLogP0.91
TPSA93.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (11R,15S)-4-(1H-imidazol-2-ylmethyl)-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,15S)-4-(1H-imidazol-2-ylmethyl)-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one?
The IUPAC name of (11R,15S)-4-(1H-imidazol-2-ylmethyl)-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one (CID 10543051) is (11R,15S)-4-(1H-imidazol-2-ylmethyl)-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one.
What is the SMILES notation for (11R,15S)-4-(1H-imidazol-2-ylmethyl)-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one?
The canonical SMILES for (11R,15S)-4-(1H-imidazol-2-ylmethyl)-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one is CN1C(=O)c2[nH]c(Cc3ncc[nH]3)nc2N2C1=N[C@@H]1CCC[C@@H]12.
What is the InChIKey of (11R,15S)-4-(1H-imidazol-2-ylmethyl)-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one?
The InChIKey is KMYOXGWXJSPRMG-BDAKNGLRSA-N. The full InChI is InChI=1S/C15H17N7O/c1-21-14(23)12-13(20-11(19-12)7-10-16-5-6-17-10)22-9-4-2-3-8(9)18-15(21)22/h5-6,8-9H,2-4,7H2,1H3,(H,16,17)(H,19,20)/t8-,9+/m1/s1.
What are the key properties of (11R,15S)-4-(1H-imidazol-2-ylmethyl)-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one?
(11R,15S)-4-(1H-imidazol-2-ylmethyl)-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one has a molecular weight of 311.35 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-4-(1H-imidazol-2-ylmethyl)-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one is sourced from PubChem (CID 10543051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).