[4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone

C24H32N4O2 — CID 91919124

IUPAC[4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1CCC2(CC1)CC(N(Cc1ccccc1)C1CC1)CCO2
InChIInChI=1S/C24H32N4O2/c1-26-22(9-13-25-26)23(29)27-14-11-24(12-15-27)17-21(10-16-30-24)28(20-7-8-20)18-19-5-3-2-4-6-19/h2-6,9,13,20-21H,7-8,10-12,14-18H2,1H3
InChIKeyKXWKRCUBWWRHFV-UHFFFAOYSA-N
MW408.55 g/mol
LogP3.24
Rot. Bonds5

About [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone

[4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 91919124) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID91919124
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name[4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1CCC2(CC1)CC(N(Cc1ccccc1)C1CC1)CCO2
InChIInChI=1S/C24H32N4O2/c1-26-22(9-13-25-26)23(29)27-14-11-24(12-15-27)17-21(10-16-30-24)28(20-7-8-20)18-19-5-3-2-4-6-19/h2-6,9,13,20-21H,7-8,10-12,14-18H2,1H3
InChIKeyKXWKRCUBWWRHFV-UHFFFAOYSA-N
XLogP3.24
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone (CID 91919124) is [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone is Cn1nccc1C(=O)N1CCC2(CC1)CC(N(Cc1ccccc1)C1CC1)CCO2.
What is the InChIKey of [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is KXWKRCUBWWRHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-26-22(9-13-25-26)23(29)27-14-11-24(12-15-27)17-21(10-16-30-24)28(20-7-8-20)18-19-5-3-2-4-6-19/h2-6,9,13,20-21H,7-8,10-12,14-18H2,1H3.
What are the key properties of [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone?
[4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 408.55 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 91919124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).