(6R)-1,3-dimethyl-1'-[3-(2-methylbenzimidazol-1-yl)propanoyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione

C24H29N5O4 — CID 124975914

IUPAC(6R)-1,3-dimethyl-1'-[3-(2-methylbenzimidazol-1-yl)propanoyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione
SMILESCc1nc2ccccc2n1CCC(=O)N1CCC[C@]2(CC1)Cc1c(n(C)c(=O)n(C)c1=O)O2
InChIInChI=1S/C24H29N5O4/c1-16-25-18-7-4-5-8-19(18)29(16)13-9-20(30)28-12-6-10-24(11-14-28)15-17-21(31)26(2)23(32)27(3)22(17)33-24/h4-5,7-8H,6,9-15H2,1-3H3/t24-/m0/s1
InChIKeyLBIMBXVHTTWTCX-DEOSSOPVSA-N
MW451.53 g/mol
LogP1.52
Rot. Bonds3

About (6R)-1,3-dimethyl-1'-[3-(2-methylbenzimidazol-1-yl)propanoyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione

(6R)-1,3-dimethyl-1'-[3-(2-methylbenzimidazol-1-yl)propanoyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione (PubChem CID 124975914) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is (6R)-1,3-dimethyl-1'-[3-(2-methylbenzimidazol-1-yl)propanoyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione.

Molecular Properties

Compound Name(6R)-1,3-dimethyl-1'-[3-(2-methylbenzimidazol-1-yl)propanoyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione
PubChem CID124975914
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Name(6R)-1,3-dimethyl-1'-[3-(2-methylbenzimidazol-1-yl)propanoyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione
SMILESCc1nc2ccccc2n1CCC(=O)N1CCC[C@]2(CC1)Cc1c(n(C)c(=O)n(C)c1=O)O2
InChIInChI=1S/C24H29N5O4/c1-16-25-18-7-4-5-8-19(18)29(16)13-9-20(30)28-12-6-10-24(11-14-28)15-17-21(31)26(2)23(32)27(3)22(17)33-24/h4-5,7-8H,6,9-15H2,1-3H3/t24-/m0/s1
InChIKeyLBIMBXVHTTWTCX-DEOSSOPVSA-N
XLogP1.52
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (6R)-1,3-dimethyl-1'-[3-(2-methylbenzimidazol-1-yl)propanoyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-1,3-dimethyl-1'-[3-(2-methylbenzimidazol-1-yl)propanoyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione?
The IUPAC name of (6R)-1,3-dimethyl-1'-[3-(2-methylbenzimidazol-1-yl)propanoyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione (CID 124975914) is (6R)-1,3-dimethyl-1'-[3-(2-methylbenzimidazol-1-yl)propanoyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione.
What is the SMILES notation for (6R)-1,3-dimethyl-1'-[3-(2-methylbenzimidazol-1-yl)propanoyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione?
The canonical SMILES for (6R)-1,3-dimethyl-1'-[3-(2-methylbenzimidazol-1-yl)propanoyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione is Cc1nc2ccccc2n1CCC(=O)N1CCC[C@]2(CC1)Cc1c(n(C)c(=O)n(C)c1=O)O2.
What is the InChIKey of (6R)-1,3-dimethyl-1'-[3-(2-methylbenzimidazol-1-yl)propanoyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione?
The InChIKey is LBIMBXVHTTWTCX-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-16-25-18-7-4-5-8-19(18)29(16)13-9-20(30)28-12-6-10-24(11-14-28)15-17-21(31)26(2)23(32)27(3)22(17)33-24/h4-5,7-8H,6,9-15H2,1-3H3/t24-/m0/s1.
What are the key properties of (6R)-1,3-dimethyl-1'-[3-(2-methylbenzimidazol-1-yl)propanoyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione?
(6R)-1,3-dimethyl-1'-[3-(2-methylbenzimidazol-1-yl)propanoyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione has a molecular weight of 451.53 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1,3-dimethyl-1'-[3-(2-methylbenzimidazol-1-yl)propanoyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione is sourced from PubChem (CID 124975914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).