(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-oxo-1H-pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C22H32N4O2 — CID 164692125

IUPAC(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-oxo-1H-pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C1CCC[C@H]2[C@@H]3C[C@@H](CN(c4cc(=O)[nH]cn4)C3)[C@H](CC3CCCCC3)N12
InChIInChI=1S/C22H32N4O2/c27-21-11-20(23-14-24-21)25-12-16-10-17(13-25)19(9-15-5-2-1-3-6-15)26-18(16)7-4-8-22(26)28/h11,14-19H,1-10,12-13H2,(H,23,24,27)/t16-,17+,18+,19+/m1/s1
InChIKeySIZMGFDDFCGBBK-XWSJACJDSA-N
MW384.52 g/mol
LogP2.95
Rot. Bonds3

About (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-oxo-1H-pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-oxo-1H-pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164692125) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-oxo-1H-pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-oxo-1H-pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164692125
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-oxo-1H-pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C1CCC[C@H]2[C@@H]3C[C@@H](CN(c4cc(=O)[nH]cn4)C3)[C@H](CC3CCCCC3)N12
InChIInChI=1S/C22H32N4O2/c27-21-11-20(23-14-24-21)25-12-16-10-17(13-25)19(9-15-5-2-1-3-6-15)26-18(16)7-4-8-22(26)28/h11,14-19H,1-10,12-13H2,(H,23,24,27)/t16-,17+,18+,19+/m1/s1
InChIKeySIZMGFDDFCGBBK-XWSJACJDSA-N
XLogP2.95
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-oxo-1H-pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-oxo-1H-pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-oxo-1H-pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164692125) is (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-oxo-1H-pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-oxo-1H-pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-oxo-1H-pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C1CCC[C@H]2[C@@H]3C[C@@H](CN(c4cc(=O)[nH]cn4)C3)[C@H](CC3CCCCC3)N12.
What is the InChIKey of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-oxo-1H-pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is SIZMGFDDFCGBBK-XWSJACJDSA-N. The full InChI is InChI=1S/C22H32N4O2/c27-21-11-20(23-14-24-21)25-12-16-10-17(13-25)19(9-15-5-2-1-3-6-15)26-18(16)7-4-8-22(26)28/h11,14-19H,1-10,12-13H2,(H,23,24,27)/t16-,17+,18+,19+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-oxo-1H-pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-oxo-1H-pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 384.52 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-oxo-1H-pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164692125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).