6-[8-[(2R)-2-amino-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile

C25H27N5O3 — CID 122191613

IUPAC6-[8-[(2R)-2-amino-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile
SMILESCc1c([C@@H](N)CN2CCC3(CC2)CC(=O)N(c2ccc(C#N)cn2)C3)ccc2c1COC2=O
InChIInChI=1S/C25H27N5O3/c1-16-18(3-4-19-20(16)14-33-24(19)32)21(27)13-29-8-6-25(7-9-29)10-23(31)30(15-25)22-5-2-17(11-26)12-28-22/h2-5,12,21H,6-10,13-15,27H2,1H3/t21-/m0/s1
InChIKeyIFBAKAOQCTXCNO-NRFANRHFSA-N
MW445.52 g/mol
LogP2.45
Rot. Bonds4

About 6-[8-[(2R)-2-amino-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile

6-[8-[(2R)-2-amino-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile (PubChem CID 122191613) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 6-[8-[(2R)-2-amino-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[8-[(2R)-2-amino-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile
PubChem CID122191613
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name6-[8-[(2R)-2-amino-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile
SMILESCc1c([C@@H](N)CN2CCC3(CC2)CC(=O)N(c2ccc(C#N)cn2)C3)ccc2c1COC2=O
InChIInChI=1S/C25H27N5O3/c1-16-18(3-4-19-20(16)14-33-24(19)32)21(27)13-29-8-6-25(7-9-29)10-23(31)30(15-25)22-5-2-17(11-26)12-28-22/h2-5,12,21H,6-10,13-15,27H2,1H3/t21-/m0/s1
InChIKeyIFBAKAOQCTXCNO-NRFANRHFSA-N
XLogP2.45
TPSA112.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[8-[(2R)-2-amino-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[8-[(2R)-2-amino-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[8-[(2R)-2-amino-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile (CID 122191613) is 6-[8-[(2R)-2-amino-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[8-[(2R)-2-amino-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[8-[(2R)-2-amino-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile is Cc1c([C@@H](N)CN2CCC3(CC2)CC(=O)N(c2ccc(C#N)cn2)C3)ccc2c1COC2=O.
What is the InChIKey of 6-[8-[(2R)-2-amino-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile?
The InChIKey is IFBAKAOQCTXCNO-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-16-18(3-4-19-20(16)14-33-24(19)32)21(27)13-29-8-6-25(7-9-29)10-23(31)30(15-25)22-5-2-17(11-26)12-28-22/h2-5,12,21H,6-10,13-15,27H2,1H3/t21-/m0/s1.
What are the key properties of 6-[8-[(2R)-2-amino-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile?
6-[8-[(2R)-2-amino-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile has a molecular weight of 445.52 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-[(2R)-2-amino-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 122191613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).