1-[(3R,4S)-3-hydroxy-3-methyl-9-(1-propan-2-ylbenzimidazole-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione

C25H31N5O5 — CID 110163311

IUPAC1-[(3R,4S)-3-hydroxy-3-methyl-9-(1-propan-2-ylbenzimidazole-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione
SMILESCC(C)n1cnc2cc(C(=O)N3CCC4(CC3)C[C@H](n3ccc(=O)[nH]c3=O)[C@@](C)(O)CO4)ccc21
InChIInChI=1S/C25H31N5O5/c1-16(2)30-15-26-18-12-17(4-5-19(18)30)22(32)28-10-7-25(8-11-28)13-20(24(3,34)14-35-25)29-9-6-21(31)27-23(29)33/h4-6,9,12,15-16,20,34H,7-8,10-11,13-14H2,1-3H3,(H,27,31,33)/t20-,24-/m0/s1
InChIKeyFINONRVJDIPDIU-RDPSFJRHSA-N
MW481.55 g/mol
LogP1.85
Rot. Bonds3

About 1-[(3R,4S)-3-hydroxy-3-methyl-9-(1-propan-2-ylbenzimidazole-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione

1-[(3R,4S)-3-hydroxy-3-methyl-9-(1-propan-2-ylbenzimidazole-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione (PubChem CID 110163311) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is 1-[(3R,4S)-3-hydroxy-3-methyl-9-(1-propan-2-ylbenzimidazole-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3R,4S)-3-hydroxy-3-methyl-9-(1-propan-2-ylbenzimidazole-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione
PubChem CID110163311
Molecular FormulaC25H31N5O5
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name1-[(3R,4S)-3-hydroxy-3-methyl-9-(1-propan-2-ylbenzimidazole-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione
SMILESCC(C)n1cnc2cc(C(=O)N3CCC4(CC3)C[C@H](n3ccc(=O)[nH]c3=O)[C@@](C)(O)CO4)ccc21
InChIInChI=1S/C25H31N5O5/c1-16(2)30-15-26-18-12-17(4-5-19(18)30)22(32)28-10-7-25(8-11-28)13-20(24(3,34)14-35-25)29-9-6-21(31)27-23(29)33/h4-6,9,12,15-16,20,34H,7-8,10-11,13-14H2,1-3H3,(H,27,31,33)/t20-,24-/m0/s1
InChIKeyFINONRVJDIPDIU-RDPSFJRHSA-N
XLogP1.85
TPSA122.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-hydroxy-3-methyl-9-(1-propan-2-ylbenzimidazole-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3R,4S)-3-hydroxy-3-methyl-9-(1-propan-2-ylbenzimidazole-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione (CID 110163311) is 1-[(3R,4S)-3-hydroxy-3-methyl-9-(1-propan-2-ylbenzimidazole-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3R,4S)-3-hydroxy-3-methyl-9-(1-propan-2-ylbenzimidazole-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3R,4S)-3-hydroxy-3-methyl-9-(1-propan-2-ylbenzimidazole-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione is CC(C)n1cnc2cc(C(=O)N3CCC4(CC3)C[C@H](n3ccc(=O)[nH]c3=O)[C@@](C)(O)CO4)ccc21.
What is the InChIKey of 1-[(3R,4S)-3-hydroxy-3-methyl-9-(1-propan-2-ylbenzimidazole-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione?
The InChIKey is FINONRVJDIPDIU-RDPSFJRHSA-N. The full InChI is InChI=1S/C25H31N5O5/c1-16(2)30-15-26-18-12-17(4-5-19(18)30)22(32)28-10-7-25(8-11-28)13-20(24(3,34)14-35-25)29-9-6-21(31)27-23(29)33/h4-6,9,12,15-16,20,34H,7-8,10-11,13-14H2,1-3H3,(H,27,31,33)/t20-,24-/m0/s1.
What are the key properties of 1-[(3R,4S)-3-hydroxy-3-methyl-9-(1-propan-2-ylbenzimidazole-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione?
1-[(3R,4S)-3-hydroxy-3-methyl-9-(1-propan-2-ylbenzimidazole-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione has a molecular weight of 481.55 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-hydroxy-3-methyl-9-(1-propan-2-ylbenzimidazole-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 110163311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).