9-(2H-benzotriazole-5-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

C21H28N6O2 — CID 72903419

IUPAC9-(2H-benzotriazole-5-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCN1CCC(N2CC3(CCC2=O)CCN(C(=O)c2ccc4n[nH]nc4c2)CC3)C1
InChIInChI=1S/C21H28N6O2/c1-25-9-5-16(13-25)27-14-21(6-4-19(27)28)7-10-26(11-8-21)20(29)15-2-3-17-18(12-15)23-24-22-17/h2-3,12,16H,4-11,13-14H2,1H3,(H,22,23,24)
InChIKeyJRANLKIETUNWTQ-UHFFFAOYSA-N
MW396.50 g/mol
LogP1.51
Rot. Bonds2

About 9-(2H-benzotriazole-5-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

9-(2H-benzotriazole-5-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72903419) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 9-(2H-benzotriazole-5-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(2H-benzotriazole-5-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72903419
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name9-(2H-benzotriazole-5-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCN1CCC(N2CC3(CCC2=O)CCN(C(=O)c2ccc4n[nH]nc4c2)CC3)C1
InChIInChI=1S/C21H28N6O2/c1-25-9-5-16(13-25)27-14-21(6-4-19(27)28)7-10-26(11-8-21)20(29)15-2-3-17-18(12-15)23-24-22-17/h2-3,12,16H,4-11,13-14H2,1H3,(H,22,23,24)
InChIKeyJRANLKIETUNWTQ-UHFFFAOYSA-N
XLogP1.51
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R)-1-methylpyrrolidin-3-yl]-9-(6-oxo-1H-pyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97155669
9-(5-methyl-1H-pyrazole-3-carbonyl)-2-[(3R)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97113035
2-(1-methylpyrrolidin-3-yl)-9-(6-oxo-1H-pyrazine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72936878
2-[(3S)-1-methylpyrrolidin-3-yl]-9-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97117386
2-(1-methylpyrrolidin-3-yl)-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72880029
9-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72849996
8-(2H-benzotriazole-5-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72871236
2-cyclopentyl-9-(4-hydroxybenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72853987
2-cyclopropyl-9-(2-methylpyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72900797
9-(6-methylpyridazin-3-yl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72857885
9-(1H-imidazol-5-ylmethyl)-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97281170
4-(2H-benzotriazole-5-carbonyl)-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72899051

Frequently Asked Questions

What is the IUPAC name of 9-(2H-benzotriazole-5-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(2H-benzotriazole-5-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72903419) is 9-(2H-benzotriazole-5-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(2H-benzotriazole-5-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(2H-benzotriazole-5-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one is CN1CCC(N2CC3(CCC2=O)CCN(C(=O)c2ccc4n[nH]nc4c2)CC3)C1.
What is the InChIKey of 9-(2H-benzotriazole-5-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is JRANLKIETUNWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-25-9-5-16(13-25)27-14-21(6-4-19(27)28)7-10-26(11-8-21)20(29)15-2-3-17-18(12-15)23-24-22-17/h2-3,12,16H,4-11,13-14H2,1H3,(H,22,23,24).
What are the key properties of 9-(2H-benzotriazole-5-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one?
9-(2H-benzotriazole-5-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 396.50 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2H-benzotriazole-5-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72903419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).