(1R,9R)-N-(2-methoxyphenyl)-6-oxo-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C23H23N5O3 — CID 9420461

IUPAC(1R,9R)-N-(2-methoxyphenyl)-6-oxo-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
SMILESCOc1ccccc1NC(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3cncnc3)ccc(=O)n1C2
InChIInChI=1S/C23H23N5O3/c1-31-20-5-3-2-4-19(20)26-23(30)27-11-15-8-16(13-27)22-18(17-9-24-14-25-10-17)6-7-21(29)28(22)12-15/h2-7,9-10,14-16H,8,11-13H2,1H3,(H,26,30)/t15-,16+/m0/s1
InChIKeyALVKLMFNFGZPFW-JKSUJKDBSA-N
MW417.47 g/mol
LogP2.97
Rot. Bonds3

About (1R,9R)-N-(2-methoxyphenyl)-6-oxo-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

(1R,9R)-N-(2-methoxyphenyl)-6-oxo-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 9420461) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is (1R,9R)-N-(2-methoxyphenyl)-6-oxo-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1R,9R)-N-(2-methoxyphenyl)-6-oxo-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
PubChem CID9420461
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name(1R,9R)-N-(2-methoxyphenyl)-6-oxo-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
SMILESCOc1ccccc1NC(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3cncnc3)ccc(=O)n1C2
InChIInChI=1S/C23H23N5O3/c1-31-20-5-3-2-4-19(20)26-23(30)27-11-15-8-16(13-27)22-18(17-9-24-14-25-10-17)6-7-21(29)28(22)12-15/h2-7,9-10,14-16H,8,11-13H2,1H3,(H,26,30)/t15-,16+/m0/s1
InChIKeyALVKLMFNFGZPFW-JKSUJKDBSA-N
XLogP2.97
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,9R)-N-(2-methoxyphenyl)-6-oxo-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The IUPAC name of (1R,9R)-N-(2-methoxyphenyl)-6-oxo-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 9420461) is (1R,9R)-N-(2-methoxyphenyl)-6-oxo-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1R,9R)-N-(2-methoxyphenyl)-6-oxo-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The canonical SMILES for (1R,9R)-N-(2-methoxyphenyl)-6-oxo-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is COc1ccccc1NC(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3cncnc3)ccc(=O)n1C2.
What is the InChIKey of (1R,9R)-N-(2-methoxyphenyl)-6-oxo-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The InChIKey is ALVKLMFNFGZPFW-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-31-20-5-3-2-4-19(20)26-23(30)27-11-15-8-16(13-27)22-18(17-9-24-14-25-10-17)6-7-21(29)28(22)12-15/h2-7,9-10,14-16H,8,11-13H2,1H3,(H,26,30)/t15-,16+/m0/s1.
What are the key properties of (1R,9R)-N-(2-methoxyphenyl)-6-oxo-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
(1R,9R)-N-(2-methoxyphenyl)-6-oxo-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-N-(2-methoxyphenyl)-6-oxo-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 9420461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).