5-[(1R)-1-hydroxy-2-[5-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

C25H27N7O4 — CID 71557806

IUPAC5-[(1R)-1-hydroxy-2-[5-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](O)CN2CC3CCN(C(=O)c4ccc(-n5cnnn5)nc4)CC3C2)ccc2c1COC2=O
InChIInChI=1S/C25H27N7O4/c1-15-19(3-4-20-21(15)13-36-25(20)35)22(33)12-30-9-17-6-7-31(11-18(17)10-30)24(34)16-2-5-23(26-8-16)32-14-27-28-29-32/h2-5,8,14,17-18,22,33H,6-7,9-13H2,1H3/t17?,18?,22-/m0/s1
InChIKeyCDBNEDUFHVAVGB-IRZJEQJZSA-N
MW489.54 g/mol
LogP1.16
Rot. Bonds5

About 5-[(1R)-1-hydroxy-2-[5-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

5-[(1R)-1-hydroxy-2-[5-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 71557806) has the molecular formula C25H27N7O4 and a molecular weight of 489.54 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxy-2-[5-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(1R)-1-hydroxy-2-[5-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID71557806
Molecular FormulaC25H27N7O4
Molecular Weight489.54 g/mol
Exact Mass489.21
IUPAC Name5-[(1R)-1-hydroxy-2-[5-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](O)CN2CC3CCN(C(=O)c4ccc(-n5cnnn5)nc4)CC3C2)ccc2c1COC2=O
InChIInChI=1S/C25H27N7O4/c1-15-19(3-4-20-21(15)13-36-25(20)35)22(33)12-30-9-17-6-7-31(11-18(17)10-30)24(34)16-2-5-23(26-8-16)32-14-27-28-29-32/h2-5,8,14,17-18,22,33H,6-7,9-13H2,1H3/t17?,18?,22-/m0/s1
InChIKeyCDBNEDUFHVAVGB-IRZJEQJZSA-N
XLogP1.16
TPSA126.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 51.16
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-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(1R)-1-hydroxy-2-[5-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 71557806) is 5-[(1R)-1-hydroxy-2-[5-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(1R)-1-hydroxy-2-[5-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(1R)-1-hydroxy-2-[5-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@@H](O)CN2CC3CCN(C(=O)c4ccc(-n5cnnn5)nc4)CC3C2)ccc2c1COC2=O.
What is the InChIKey of 5-[(1R)-1-hydroxy-2-[5-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is CDBNEDUFHVAVGB-IRZJEQJZSA-N. The full InChI is InChI=1S/C25H27N7O4/c1-15-19(3-4-20-21(15)13-36-25(20)35)22(33)12-30-9-17-6-7-31(11-18(17)10-30)24(34)16-2-5-23(26-8-16)32-14-27-28-29-32/h2-5,8,14,17-18,22,33H,6-7,9-13H2,1H3/t17?,18?,22-/m0/s1.
What are the key properties of 5-[(1R)-1-hydroxy-2-[5-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[(1R)-1-hydroxy-2-[5-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 489.54 g/mol, XLogP of 1.16, 5 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-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 71557806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).