5-[(1R)-1-hydroxy-2-[5-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

C24H25N7O4 — CID 69087553

IUPAC5-[(1R)-1-hydroxy-2-[5-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](O)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)C3CC32)ccc2c1COC2=O
InChIInChI=1S/C24H25N7O4/c1-14-16(3-4-17-18(14)12-35-24(17)34)21(32)11-29-6-7-30(20-9-19(20)29)23(33)8-15-2-5-22(25-10-15)31-13-26-27-28-31/h2-5,10,13,19-21,32H,6-9,11-12H2,1H3/t19?,20?,21-/m0/s1
InChIKeyAUKXRHFMGMQRFC-CBNMVNINSA-N
MW475.51 g/mol
LogP0.60
Rot. Bonds6

About 5-[(1R)-1-hydroxy-2-[5-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

5-[(1R)-1-hydroxy-2-[5-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 69087553) has the molecular formula C24H25N7O4 and a molecular weight of 475.51 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxy-2-[5-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(1R)-1-hydroxy-2-[5-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID69087553
Molecular FormulaC24H25N7O4
Molecular Weight475.51 g/mol
Exact Mass475.20
IUPAC Name5-[(1R)-1-hydroxy-2-[5-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](O)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)C3CC32)ccc2c1COC2=O
InChIInChI=1S/C24H25N7O4/c1-14-16(3-4-17-18(14)12-35-24(17)34)21(32)11-29-6-7-30(20-9-19(20)29)23(33)8-15-2-5-22(25-10-15)31-13-26-27-28-31/h2-5,10,13,19-21,32H,6-9,11-12H2,1H3/t19?,20?,21-/m0/s1
InChIKeyAUKXRHFMGMQRFC-CBNMVNINSA-N
XLogP0.60
TPSA126.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-hydroxy-2-[5-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(1R)-1-hydroxy-2-[5-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 69087553) is 5-[(1R)-1-hydroxy-2-[5-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(1R)-1-hydroxy-2-[5-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(1R)-1-hydroxy-2-[5-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@@H](O)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)C3CC32)ccc2c1COC2=O.
What is the InChIKey of 5-[(1R)-1-hydroxy-2-[5-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is AUKXRHFMGMQRFC-CBNMVNINSA-N. The full InChI is InChI=1S/C24H25N7O4/c1-14-16(3-4-17-18(14)12-35-24(17)34)21(32)11-29-6-7-30(20-9-19(20)29)23(33)8-15-2-5-22(25-10-15)31-13-26-27-28-31/h2-5,10,13,19-21,32H,6-9,11-12H2,1H3/t19?,20?,21-/m0/s1.
What are the key properties of 5-[(1R)-1-hydroxy-2-[5-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[(1R)-1-hydroxy-2-[5-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 475.51 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-hydroxy-2-[5-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 69087553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).