5-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrazine-2-carbonitrile

C25H29N5O3 — CID 122191615

IUPAC5-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrazine-2-carbonitrile
SMILESCc1c([C@@H](O)CN2CCC3(CC2)CCN(c2cnc(C#N)cn2)CC3)ccc2c1COC2=O
InChIInChI=1S/C25H29N5O3/c1-17-19(2-3-20-21(17)16-33-24(20)32)22(31)15-29-8-4-25(5-9-29)6-10-30(11-7-25)23-14-27-18(12-26)13-28-23/h2-3,13-14,22,31H,4-11,15-16H2,1H3/t22-/m0/s1
InChIKeyRHNJDXLPEVWAPL-QFIPXVFZSA-N
MW447.54 g/mol
LogP2.74
Rot. Bonds4

About 5-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrazine-2-carbonitrile

5-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrazine-2-carbonitrile (PubChem CID 122191615) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 5-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrazine-2-carbonitrile
PubChem CID122191615
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name5-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrazine-2-carbonitrile
SMILESCc1c([C@@H](O)CN2CCC3(CC2)CCN(c2cnc(C#N)cn2)CC3)ccc2c1COC2=O
InChIInChI=1S/C25H29N5O3/c1-17-19(2-3-20-21(17)16-33-24(20)32)22(31)15-29-8-4-25(5-9-29)6-10-30(11-7-25)23-14-27-18(12-26)13-28-23/h2-3,13-14,22,31H,4-11,15-16H2,1H3/t22-/m0/s1
InChIKeyRHNJDXLPEVWAPL-QFIPXVFZSA-N
XLogP2.74
TPSA102.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrazine-2-carbonitrile?
The IUPAC name of 5-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrazine-2-carbonitrile (CID 122191615) is 5-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrazine-2-carbonitrile is Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2cnc(C#N)cn2)CC3)ccc2c1COC2=O.
What is the InChIKey of 5-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrazine-2-carbonitrile?
The InChIKey is RHNJDXLPEVWAPL-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-17-19(2-3-20-21(17)16-33-24(20)32)22(31)15-29-8-4-25(5-9-29)6-10-30(11-7-25)23-14-27-18(12-26)13-28-23/h2-3,13-14,22,31H,4-11,15-16H2,1H3/t22-/m0/s1.
What are the key properties of 5-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrazine-2-carbonitrile?
5-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrazine-2-carbonitrile has a molecular weight of 447.54 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 122191615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).