(1S,13S)-7-methyl-16-[(4-pyrimidin-2-yloxyphenyl)methyl]-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one

C24H24N6O2 — CID 98076149

IUPAC(1S,13S)-7-methyl-16-[(4-pyrimidin-2-yloxyphenyl)methyl]-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one
SMILESCc1cc2nc3c(c(=O)n2[nH]1)C[C@@H]1CC[C@@H](C3)N1Cc1ccc(Oc2ncccn2)cc1
InChIInChI=1S/C24H24N6O2/c1-15-11-22-27-21-13-18-6-5-17(12-20(21)23(31)30(22)28-15)29(18)14-16-3-7-19(8-4-16)32-24-25-9-2-10-26-24/h2-4,7-11,17-18,28H,5-6,12-14H2,1H3/t17-,18-/m0/s1
InChIKeyQRAOOHDGAFMJPJ-ROUUACIJSA-N
MW428.50 g/mol
LogP3.05
Rot. Bonds4

About (1S,13S)-7-methyl-16-[(4-pyrimidin-2-yloxyphenyl)methyl]-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one

(1S,13S)-7-methyl-16-[(4-pyrimidin-2-yloxyphenyl)methyl]-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one (PubChem CID 98076149) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is (1S,13S)-7-methyl-16-[(4-pyrimidin-2-yloxyphenyl)methyl]-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one.

Molecular Properties

Compound Name(1S,13S)-7-methyl-16-[(4-pyrimidin-2-yloxyphenyl)methyl]-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one
PubChem CID98076149
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name(1S,13S)-7-methyl-16-[(4-pyrimidin-2-yloxyphenyl)methyl]-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one
SMILESCc1cc2nc3c(c(=O)n2[nH]1)C[C@@H]1CC[C@@H](C3)N1Cc1ccc(Oc2ncccn2)cc1
InChIInChI=1S/C24H24N6O2/c1-15-11-22-27-21-13-18-6-5-17(12-20(21)23(31)30(22)28-15)29(18)14-16-3-7-19(8-4-16)32-24-25-9-2-10-26-24/h2-4,7-11,17-18,28H,5-6,12-14H2,1H3/t17-,18-/m0/s1
InChIKeyQRAOOHDGAFMJPJ-ROUUACIJSA-N
XLogP3.05
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,13S)-7-methyl-16-[(4-pyrimidin-2-yloxyphenyl)methyl]-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,13S)-7-methyl-16-[(4-pyrimidin-2-yloxyphenyl)methyl]-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one?
The IUPAC name of (1S,13S)-7-methyl-16-[(4-pyrimidin-2-yloxyphenyl)methyl]-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one (CID 98076149) is (1S,13S)-7-methyl-16-[(4-pyrimidin-2-yloxyphenyl)methyl]-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one.
What is the SMILES notation for (1S,13S)-7-methyl-16-[(4-pyrimidin-2-yloxyphenyl)methyl]-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one?
The canonical SMILES for (1S,13S)-7-methyl-16-[(4-pyrimidin-2-yloxyphenyl)methyl]-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one is Cc1cc2nc3c(c(=O)n2[nH]1)C[C@@H]1CC[C@@H](C3)N1Cc1ccc(Oc2ncccn2)cc1.
What is the InChIKey of (1S,13S)-7-methyl-16-[(4-pyrimidin-2-yloxyphenyl)methyl]-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one?
The InChIKey is QRAOOHDGAFMJPJ-ROUUACIJSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-15-11-22-27-21-13-18-6-5-17(12-20(21)23(31)30(22)28-15)29(18)14-16-3-7-19(8-4-16)32-24-25-9-2-10-26-24/h2-4,7-11,17-18,28H,5-6,12-14H2,1H3/t17-,18-/m0/s1.
What are the key properties of (1S,13S)-7-methyl-16-[(4-pyrimidin-2-yloxyphenyl)methyl]-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one?
(1S,13S)-7-methyl-16-[(4-pyrimidin-2-yloxyphenyl)methyl]-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one has a molecular weight of 428.50 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13S)-7-methyl-16-[(4-pyrimidin-2-yloxyphenyl)methyl]-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one is sourced from PubChem (CID 98076149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).