1-[(3S,4S,6R)-1-[3-(benzimidazol-1-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione

C22H27N5O5 — CID 110163042

IUPAC1-[(3S,4S,6R)-1-[3-(benzimidazol-1-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2CN(C(=O)CCn3cnc4ccccc43)C[C@H](O)C[C@]2(C)O)c(=O)[nH]c1=O
InChIInChI=1S/C22H27N5O5/c1-14-10-27(21(31)24-20(14)30)18-12-26(11-15(28)9-22(18,2)32)19(29)7-8-25-13-23-16-5-3-4-6-17(16)25/h3-6,10,13,15,18,28,32H,7-9,11-12H2,1-2H3,(H,24,30,31)/t15-,18+,22+/m1/s1
InChIKeyBBGLVUAKKXSEOX-QRFQSNJMSA-N
MW441.49 g/mol
LogP0.17
Rot. Bonds4

About 1-[(3S,4S,6R)-1-[3-(benzimidazol-1-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione

1-[(3S,4S,6R)-1-[3-(benzimidazol-1-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 110163042) has the molecular formula C22H27N5O5 and a molecular weight of 441.49 g/mol. Its IUPAC name is 1-[(3S,4S,6R)-1-[3-(benzimidazol-1-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3S,4S,6R)-1-[3-(benzimidazol-1-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione
PubChem CID110163042
Molecular FormulaC22H27N5O5
Molecular Weight441.49 g/mol
Exact Mass441.20
IUPAC Name1-[(3S,4S,6R)-1-[3-(benzimidazol-1-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2CN(C(=O)CCn3cnc4ccccc43)C[C@H](O)C[C@]2(C)O)c(=O)[nH]c1=O
InChIInChI=1S/C22H27N5O5/c1-14-10-27(21(31)24-20(14)30)18-12-26(11-15(28)9-22(18,2)32)19(29)7-8-25-13-23-16-5-3-4-6-17(16)25/h3-6,10,13,15,18,28,32H,7-9,11-12H2,1-2H3,(H,24,30,31)/t15-,18+,22+/m1/s1
InChIKeyBBGLVUAKKXSEOX-QRFQSNJMSA-N
XLogP0.17
TPSA133.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S,6R)-1-[3-(benzimidazol-1-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(3S,4S,6R)-1-[3-(benzimidazol-1-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione (CID 110163042) is 1-[(3S,4S,6R)-1-[3-(benzimidazol-1-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3S,4S,6R)-1-[3-(benzimidazol-1-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(3S,4S,6R)-1-[3-(benzimidazol-1-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2CN(C(=O)CCn3cnc4ccccc43)C[C@H](O)C[C@]2(C)O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(3S,4S,6R)-1-[3-(benzimidazol-1-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is BBGLVUAKKXSEOX-QRFQSNJMSA-N. The full InChI is InChI=1S/C22H27N5O5/c1-14-10-27(21(31)24-20(14)30)18-12-26(11-15(28)9-22(18,2)32)19(29)7-8-25-13-23-16-5-3-4-6-17(16)25/h3-6,10,13,15,18,28,32H,7-9,11-12H2,1-2H3,(H,24,30,31)/t15-,18+,22+/m1/s1.
What are the key properties of 1-[(3S,4S,6R)-1-[3-(benzimidazol-1-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione?
1-[(3S,4S,6R)-1-[3-(benzimidazol-1-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 441.49 g/mol, XLogP of 0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S,6R)-1-[3-(benzimidazol-1-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 110163042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).