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

C20H30N4O2 — CID 164696666

IUPAC(1R,2S,8S,9S)-11-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(Cc3cc(=O)[nH]c(C)n3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C20H30N4O2/c1-3-5-17-14-8-15(18-6-4-7-20(26)24(17)18)11-23(10-14)12-16-9-19(25)22-13(2)21-16/h9,14-15,17-18H,3-8,10-12H2,1-2H3,(H,21,22,25)/t14-,15+,17-,18-/m0/s1
InChIKeyBOKIVVHQQXOUKX-MVJTYMMSSA-N
MW358.49 g/mol
LogP2.08
Rot. Bonds4

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

(1R,2S,8S,9S)-11-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164696666) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is (1R,2S,8S,9S)-11-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-11-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164696666
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name(1R,2S,8S,9S)-11-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(Cc3cc(=O)[nH]c(C)n3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C20H30N4O2/c1-3-5-17-14-8-15(18-6-4-7-20(26)24(17)18)11-23(10-14)12-16-9-19(25)22-13(2)21-16/h9,14-15,17-18H,3-8,10-12H2,1-2H3,(H,21,22,25)/t14-,15+,17-,18-/m0/s1
InChIKeyBOKIVVHQQXOUKX-MVJTYMMSSA-N
XLogP2.08
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-methyl-6-{3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanoyl}-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
CID 136217038
N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide
CID 136233452
N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide
CID 136262771
N-[2-(6-hydroxy-2-methyl-4-pyrimidinyl)ethyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide
CID 136233446
2-{[(4aS*,8aR*)-1-[2-(methylamino)ethyl]-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
CID 70734724
N-[(6-hydroxy-4-pyrimidinyl)methyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide
CID 136231805
1-cyclopropyl-6-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 137072915
(4aR,8aS)-1-cyclopropyl-6-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 137105952
(4aS,8aR)-1-cyclopropyl-6-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 137105953
(4aS,8aS)-1-cyclopropyl-6-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 137105954
(4aR,8aR)-1-cyclopropyl-6-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 137117566
(1R,2S,8S,11R,16S)-8-isopropyl-11-methyl-18-[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-7,14,18-triazatricyclo[14.3.1.0~2,14~]icosane-6,13-dione
CID 154821063

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-11-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-11-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164696666) is (1R,2S,8S,9S)-11-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-11-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-11-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CCC[C@H]1[C@H]2C[C@H](CN(Cc3cc(=O)[nH]c(C)n3)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of (1R,2S,8S,9S)-11-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is BOKIVVHQQXOUKX-MVJTYMMSSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-3-5-17-14-8-15(18-6-4-7-20(26)24(17)18)11-23(10-14)12-16-9-19(25)22-13(2)21-16/h9,14-15,17-18H,3-8,10-12H2,1-2H3,(H,21,22,25)/t14-,15+,17-,18-/m0/s1.
What are the key properties of (1R,2S,8S,9S)-11-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-11-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 358.49 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-11-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164696666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).