methyl (2S)-2-[[2-(5-cyano-3-pyridinyl)-3-oxo-1-pyridin-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-3-methylpentanoate

C26H30N6O4 — CID 59688448

IUPACmethyl (2S)-2-[[2-(5-cyano-3-pyridinyl)-3-oxo-1-pyridin-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-3-methylpentanoate
SMILESCCC(C)[C@H](NC(=O)N1CCC2(CC1)C(=O)N(c1cncc(C#N)c1)C2c1ccccn1)C(=O)OC
InChIInChI=1S/C26H30N6O4/c1-4-17(2)21(23(33)36-3)30-25(35)31-11-8-26(9-12-31)22(20-7-5-6-10-29-20)32(24(26)34)19-13-18(14-27)15-28-16-19/h5-7,10,13,15-17,21-22H,4,8-9,11-12H2,1-3H3,(H,30,35)/t17?,21-,22?/m0/s1
InChIKeyYHMWKEGMDHAXJX-LPBNZCGVSA-N
MW490.56 g/mol
LogP2.82
Rot. Bonds6

About methyl (2S)-2-[[2-(5-cyano-3-pyridinyl)-3-oxo-1-pyridin-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-3-methylpentanoate

methyl (2S)-2-[[2-(5-cyano-3-pyridinyl)-3-oxo-1-pyridin-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-3-methylpentanoate (PubChem CID 59688448) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(5-cyano-3-pyridinyl)-3-oxo-1-pyridin-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(5-cyano-3-pyridinyl)-3-oxo-1-pyridin-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-3-methylpentanoate
PubChem CID59688448
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Namemethyl (2S)-2-[[2-(5-cyano-3-pyridinyl)-3-oxo-1-pyridin-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-3-methylpentanoate
SMILESCCC(C)[C@H](NC(=O)N1CCC2(CC1)C(=O)N(c1cncc(C#N)c1)C2c1ccccn1)C(=O)OC
InChIInChI=1S/C26H30N6O4/c1-4-17(2)21(23(33)36-3)30-25(35)31-11-8-26(9-12-31)22(20-7-5-6-10-29-20)32(24(26)34)19-13-18(14-27)15-28-16-19/h5-7,10,13,15-17,21-22H,4,8-9,11-12H2,1-3H3,(H,30,35)/t17?,21-,22?/m0/s1
InChIKeyYHMWKEGMDHAXJX-LPBNZCGVSA-N
XLogP2.82
TPSA128.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[2-(5-cyano-3-pyridinyl)-3-oxo-1-pyridin-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-3-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(5-cyano-3-pyridinyl)-3-oxo-1-pyridin-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[2-(5-cyano-3-pyridinyl)-3-oxo-1-pyridin-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-3-methylpentanoate (CID 59688448) is methyl (2S)-2-[[2-(5-cyano-3-pyridinyl)-3-oxo-1-pyridin-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(5-cyano-3-pyridinyl)-3-oxo-1-pyridin-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[2-(5-cyano-3-pyridinyl)-3-oxo-1-pyridin-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-3-methylpentanoate is CCC(C)[C@H](NC(=O)N1CCC2(CC1)C(=O)N(c1cncc(C#N)c1)C2c1ccccn1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[2-(5-cyano-3-pyridinyl)-3-oxo-1-pyridin-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-3-methylpentanoate?
The InChIKey is YHMWKEGMDHAXJX-LPBNZCGVSA-N. The full InChI is InChI=1S/C26H30N6O4/c1-4-17(2)21(23(33)36-3)30-25(35)31-11-8-26(9-12-31)22(20-7-5-6-10-29-20)32(24(26)34)19-13-18(14-27)15-28-16-19/h5-7,10,13,15-17,21-22H,4,8-9,11-12H2,1-3H3,(H,30,35)/t17?,21-,22?/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(5-cyano-3-pyridinyl)-3-oxo-1-pyridin-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-3-methylpentanoate?
methyl (2S)-2-[[2-(5-cyano-3-pyridinyl)-3-oxo-1-pyridin-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-3-methylpentanoate has a molecular weight of 490.56 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(5-cyano-3-pyridinyl)-3-oxo-1-pyridin-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-3-methylpentanoate is sourced from PubChem (CID 59688448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).