4-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carbonyl]-6-methyl-1H-pyrimidin-2-one

C18H26N4O2 — CID 110141692

IUPAC4-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carbonyl]-6-methyl-1H-pyrimidin-2-one
SMILESCc1cc(C(=O)N2[C@@H]3CN(C)[C@@H]4CCCC[C@H]2[C@]4(C)C3)nc(=O)[nH]1
InChIInChI=1S/C18H26N4O2/c1-11-8-13(20-17(24)19-11)16(23)22-12-9-18(2)14(21(3)10-12)6-4-5-7-15(18)22/h8,12,14-15H,4-7,9-10H2,1-3H3,(H,19,20,24)/t12-,14+,15-,18+/m0/s1
InChIKeyLWWVAPMKKMFZCB-WLLUSJSYSA-N
MW330.43 g/mol
LogP1.56
Rot. Bonds1

About 4-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carbonyl]-6-methyl-1H-pyrimidin-2-one

4-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carbonyl]-6-methyl-1H-pyrimidin-2-one (PubChem CID 110141692) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 4-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carbonyl]-6-methyl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carbonyl]-6-methyl-1H-pyrimidin-2-one
PubChem CID110141692
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name4-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carbonyl]-6-methyl-1H-pyrimidin-2-one
SMILESCc1cc(C(=O)N2[C@@H]3CN(C)[C@@H]4CCCC[C@H]2[C@]4(C)C3)nc(=O)[nH]1
InChIInChI=1S/C18H26N4O2/c1-11-8-13(20-17(24)19-11)16(23)22-12-9-18(2)14(21(3)10-12)6-4-5-7-15(18)22/h8,12,14-15H,4-7,9-10H2,1-3H3,(H,19,20,24)/t12-,14+,15-,18+/m0/s1
InChIKeyLWWVAPMKKMFZCB-WLLUSJSYSA-N
XLogP1.56
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carbonyl]-6-methyl-1H-pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carbonyl]-6-methyl-1H-pyrimidin-2-one?
The IUPAC name of 4-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carbonyl]-6-methyl-1H-pyrimidin-2-one (CID 110141692) is 4-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carbonyl]-6-methyl-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carbonyl]-6-methyl-1H-pyrimidin-2-one?
The canonical SMILES for 4-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carbonyl]-6-methyl-1H-pyrimidin-2-one is Cc1cc(C(=O)N2[C@@H]3CN(C)[C@@H]4CCCC[C@H]2[C@]4(C)C3)nc(=O)[nH]1.
What is the InChIKey of 4-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carbonyl]-6-methyl-1H-pyrimidin-2-one?
The InChIKey is LWWVAPMKKMFZCB-WLLUSJSYSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-11-8-13(20-17(24)19-11)16(23)22-12-9-18(2)14(21(3)10-12)6-4-5-7-15(18)22/h8,12,14-15H,4-7,9-10H2,1-3H3,(H,19,20,24)/t12-,14+,15-,18+/m0/s1.
What are the key properties of 4-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carbonyl]-6-methyl-1H-pyrimidin-2-one?
4-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carbonyl]-6-methyl-1H-pyrimidin-2-one has a molecular weight of 330.43 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carbonyl]-6-methyl-1H-pyrimidin-2-one is sourced from PubChem (CID 110141692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).