N-[1-[7-[(2-chloro-4-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide

C22H28ClN5O2 — CID 135375457

IUPACN-[1-[7-[(2-chloro-4-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)c1cnn(C(=O)N2CCC3(CCN(Cc4ccc(C)cc4Cl)C3)C2)c1
InChIInChI=1S/C22H28ClN5O2/c1-16-4-5-18(20(23)10-16)12-26-8-6-22(14-26)7-9-27(15-22)21(30)28-13-19(11-24-28)25(3)17(2)29/h4-5,10-11,13H,6-9,12,14-15H2,1-3H3
InChIKeyNUNSONKQDSRFTR-UHFFFAOYSA-N
MW429.95 g/mol
LogP3.39
Rot. Bonds3

About N-[1-[7-[(2-chloro-4-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide

N-[1-[7-[(2-chloro-4-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide (PubChem CID 135375457) has the molecular formula C22H28ClN5O2 and a molecular weight of 429.95 g/mol. Its IUPAC name is N-[1-[7-[(2-chloro-4-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-[7-[(2-chloro-4-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide
PubChem CID135375457
Molecular FormulaC22H28ClN5O2
Molecular Weight429.95 g/mol
Exact Mass429.19
IUPAC NameN-[1-[7-[(2-chloro-4-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)c1cnn(C(=O)N2CCC3(CCN(Cc4ccc(C)cc4Cl)C3)C2)c1
InChIInChI=1S/C22H28ClN5O2/c1-16-4-5-18(20(23)10-16)12-26-8-6-22(14-26)7-9-27(15-22)21(30)28-13-19(11-24-28)25(3)17(2)29/h4-5,10-11,13H,6-9,12,14-15H2,1-3H3
InChIKeyNUNSONKQDSRFTR-UHFFFAOYSA-N
XLogP3.39
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[7-[(2-chloro-4-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide?
The IUPAC name of N-[1-[7-[(2-chloro-4-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide (CID 135375457) is N-[1-[7-[(2-chloro-4-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[1-[7-[(2-chloro-4-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide?
The canonical SMILES for N-[1-[7-[(2-chloro-4-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide is CC(=O)N(C)c1cnn(C(=O)N2CCC3(CCN(Cc4ccc(C)cc4Cl)C3)C2)c1.
What is the InChIKey of N-[1-[7-[(2-chloro-4-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide?
The InChIKey is NUNSONKQDSRFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O2/c1-16-4-5-18(20(23)10-16)12-26-8-6-22(14-26)7-9-27(15-22)21(30)28-13-19(11-24-28)25(3)17(2)29/h4-5,10-11,13H,6-9,12,14-15H2,1-3H3.
What are the key properties of N-[1-[7-[(2-chloro-4-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide?
N-[1-[7-[(2-chloro-4-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide has a molecular weight of 429.95 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-[(2-chloro-4-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide is sourced from PubChem (CID 135375457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).