2-(pyridin-3-ylmethyl)-9-[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

C20H26N6O2 — CID 97129899

IUPAC2-(pyridin-3-ylmethyl)-9-[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESC[C@H](C(=O)N1CCC2(CCC(=O)N(Cc3cccnc3)C2)CC1)n1cncn1
InChIInChI=1S/C20H26N6O2/c1-16(26-15-22-14-23-26)19(28)24-9-6-20(7-10-24)5-4-18(27)25(13-20)12-17-3-2-8-21-11-17/h2-3,8,11,14-16H,4-7,9-10,12-13H2,1H3/t16-/m1/s1
InChIKeyLYNLWVZHSVWYOR-MRXNPFEDSA-N
MW382.47 g/mol
LogP1.67
Rot. Bonds4

About 2-(pyridin-3-ylmethyl)-9-[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

2-(pyridin-3-ylmethyl)-9-[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97129899) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 2-(pyridin-3-ylmethyl)-9-[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(pyridin-3-ylmethyl)-9-[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97129899
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name2-(pyridin-3-ylmethyl)-9-[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESC[C@H](C(=O)N1CCC2(CCC(=O)N(Cc3cccnc3)C2)CC1)n1cncn1
InChIInChI=1S/C20H26N6O2/c1-16(26-15-22-14-23-26)19(28)24-9-6-20(7-10-24)5-4-18(27)25(13-20)12-17-3-2-8-21-11-17/h2-3,8,11,14-16H,4-7,9-10,12-13H2,1H3/t16-/m1/s1
InChIKeyLYNLWVZHSVWYOR-MRXNPFEDSA-N
XLogP1.67
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-[(2S)-2-amino-3-hydroxypropanoyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72879649
9-(2-propoxypropanoyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72872755
9-(4-methylpiperazine-1-carbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72937261
9-[(2R)-2-hydroxybutanoyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97122526
9-[(2S)-2-aminobutanoyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride
CID 154898118
2-benzyl-9-[3-(dimethylamino)-2-methylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72937334
9-[(2-methylpyrazol-3-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 98895621
2-benzyl-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97152355
9-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155840778
9-[(2S)-2-pyrazol-1-ylbutanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97134429
2-methyl-N-[2-oxo-2-[3-oxo-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]propanamide
CID 70707164
(6R)-8-[2-[methyl(propan-2-yl)amino]acetyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95871259

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-3-ylmethyl)-9-[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(pyridin-3-ylmethyl)-9-[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 97129899) is 2-(pyridin-3-ylmethyl)-9-[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(pyridin-3-ylmethyl)-9-[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(pyridin-3-ylmethyl)-9-[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one is C[C@H](C(=O)N1CCC2(CCC(=O)N(Cc3cccnc3)C2)CC1)n1cncn1.
What is the InChIKey of 2-(pyridin-3-ylmethyl)-9-[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is LYNLWVZHSVWYOR-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-16(26-15-22-14-23-26)19(28)24-9-6-20(7-10-24)5-4-18(27)25(13-20)12-17-3-2-8-21-11-17/h2-3,8,11,14-16H,4-7,9-10,12-13H2,1H3/t16-/m1/s1.
What are the key properties of 2-(pyridin-3-ylmethyl)-9-[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one?
2-(pyridin-3-ylmethyl)-9-[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 382.47 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-3-ylmethyl)-9-[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97129899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).