1-[3-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]pyrimidine-2,4-dione

C18H26N4O3 — CID 155494668

IUPAC1-[3-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]pyrimidine-2,4-dione
SMILESO=C(CCn1ccc(=O)[nH]c1=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCCN1C2
InChIInChI=1S/C18H26N4O3/c23-16-4-7-20(18(25)19-16)8-5-17(24)22-11-13-9-14(12-22)15-3-1-2-6-21(15)10-13/h4,7,13-15H,1-3,5-6,8-12H2,(H,19,23,25)/t13-,14-,15+/m1/s1
InChIKeyMFQPXERRRZUSQD-KFWWJZLASA-N
MW346.43 g/mol
LogP0.26
Rot. Bonds3

About 1-[3-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]pyrimidine-2,4-dione

1-[3-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]pyrimidine-2,4-dione (PubChem CID 155494668) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[3-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]pyrimidine-2,4-dione
PubChem CID155494668
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name1-[3-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]pyrimidine-2,4-dione
SMILESO=C(CCn1ccc(=O)[nH]c1=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCCN1C2
InChIInChI=1S/C18H26N4O3/c23-16-4-7-20(18(25)19-16)8-5-17(24)22-11-13-9-14(12-22)15-3-1-2-6-21(15)10-13/h4,7,13-15H,1-3,5-6,8-12H2,(H,19,23,25)/t13-,14-,15+/m1/s1
InChIKeyMFQPXERRRZUSQD-KFWWJZLASA-N
XLogP0.26
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[3-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 70705203
1-[3-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 70772137
1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 9489829
1-[3-oxo-3-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl]propyl]pyrimidine-2,4-dione
CID 86283997
1-[3-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 95550951
1-[3-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 90505651
3-(3-but-3-ynyldiazirin-3-yl)-1-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one
CID 166419797
1-[3-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 118774263
N-cyclopentyl-3-(2,4-dioxopyrimidin-1-yl)propanamide
CID 108788640
N-[[1-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]piperidin-3-yl]methyl]-3-methylfuran-2-carboxamide
CID 131920487
1-[3-[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 46990239
1-[3-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 122258750

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]pyrimidine-2,4-dione (CID 155494668) is 1-[3-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]pyrimidine-2,4-dione is O=C(CCn1ccc(=O)[nH]c1=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCCN1C2.
What is the InChIKey of 1-[3-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The InChIKey is MFQPXERRRZUSQD-KFWWJZLASA-N. The full InChI is InChI=1S/C18H26N4O3/c23-16-4-7-20(18(25)19-16)8-5-17(24)22-11-13-9-14(12-22)15-3-1-2-6-21(15)10-13/h4,7,13-15H,1-3,5-6,8-12H2,(H,19,23,25)/t13-,14-,15+/m1/s1.
What are the key properties of 1-[3-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]pyrimidine-2,4-dione?
1-[3-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]pyrimidine-2,4-dione has a molecular weight of 346.43 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]pyrimidine-2,4-dione is sourced from PubChem (CID 155494668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).