1-[(3R,4S)-9-(3-aminopropanoyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methylpyrimidine-2,4-dione

C18H28N4O5 — CID 110158201

IUPAC1-[(3R,4S)-9-(3-aminopropanoyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2CC3(CCN(C(=O)CCN)CC3)OC[C@]2(C)O)c(=O)[nH]c1=O
InChIInChI=1S/C18H28N4O5/c1-12-10-22(16(25)20-15(12)24)13-9-18(27-11-17(13,2)26)4-7-21(8-5-18)14(23)3-6-19/h10,13,26H,3-9,11,19H2,1-2H3,(H,20,24,25)/t13-,17-/m0/s1
InChIKeyDGQQJAWRRHGYOM-GUYCJALGSA-N
MW380.45 g/mol
LogP-0.73
Rot. Bonds3

About 1-[(3R,4S)-9-(3-aminopropanoyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methylpyrimidine-2,4-dione

1-[(3R,4S)-9-(3-aminopropanoyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 110158201) has the molecular formula C18H28N4O5 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-[(3R,4S)-9-(3-aminopropanoyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3R,4S)-9-(3-aminopropanoyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methylpyrimidine-2,4-dione
PubChem CID110158201
Molecular FormulaC18H28N4O5
Molecular Weight380.45 g/mol
Exact Mass380.21
IUPAC Name1-[(3R,4S)-9-(3-aminopropanoyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2CC3(CCN(C(=O)CCN)CC3)OC[C@]2(C)O)c(=O)[nH]c1=O
InChIInChI=1S/C18H28N4O5/c1-12-10-22(16(25)20-15(12)24)13-9-18(27-11-17(13,2)26)4-7-21(8-5-18)14(23)3-6-19/h10,13,26H,3-9,11,19H2,1-2H3,(H,20,24,25)/t13-,17-/m0/s1
InChIKeyDGQQJAWRRHGYOM-GUYCJALGSA-N
XLogP-0.73
TPSA130.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-9-(3-aminopropanoyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(3R,4S)-9-(3-aminopropanoyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methylpyrimidine-2,4-dione (CID 110158201) is 1-[(3R,4S)-9-(3-aminopropanoyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3R,4S)-9-(3-aminopropanoyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(3R,4S)-9-(3-aminopropanoyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2CC3(CCN(C(=O)CCN)CC3)OC[C@]2(C)O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(3R,4S)-9-(3-aminopropanoyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is DGQQJAWRRHGYOM-GUYCJALGSA-N. The full InChI is InChI=1S/C18H28N4O5/c1-12-10-22(16(25)20-15(12)24)13-9-18(27-11-17(13,2)26)4-7-21(8-5-18)14(23)3-6-19/h10,13,26H,3-9,11,19H2,1-2H3,(H,20,24,25)/t13-,17-/m0/s1.
What are the key properties of 1-[(3R,4S)-9-(3-aminopropanoyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methylpyrimidine-2,4-dione?
1-[(3R,4S)-9-(3-aminopropanoyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 380.45 g/mol, XLogP of -0.73, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-9-(3-aminopropanoyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 110158201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).