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

C25H34N4O2 — CID 91919123

IUPAC[4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-ethylpyrazol-3-yl)methanone
SMILESCCn1ccc(C(=O)N2CCC3(CC2)CC(N(Cc2ccccc2)C2CC2)CCO3)n1
InChIInChI=1S/C25H34N4O2/c1-2-28-14-10-23(26-28)24(30)27-15-12-25(13-16-27)18-22(11-17-31-25)29(21-8-9-21)19-20-6-4-3-5-7-20/h3-7,10,14,21-22H,2,8-9,11-13,15-19H2,1H3
InChIKeyODUBXQNBKFWCOI-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.72
Rot. Bonds6

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

[4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-ethylpyrazol-3-yl)methanone (PubChem CID 91919123) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-ethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-ethylpyrazol-3-yl)methanone
PubChem CID91919123
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name[4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-ethylpyrazol-3-yl)methanone
SMILESCCn1ccc(C(=O)N2CCC3(CC2)CC(N(Cc2ccccc2)C2CC2)CCO3)n1
InChIInChI=1S/C25H34N4O2/c1-2-28-14-10-23(26-28)24(30)27-15-12-25(13-16-27)18-22(11-17-31-25)29(21-8-9-21)19-20-6-4-3-5-7-20/h3-7,10,14,21-22H,2,8-9,11-13,15-19H2,1H3
InChIKeyODUBXQNBKFWCOI-UHFFFAOYSA-N
XLogP3.72
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.72
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]-(1-ethylpyrazol-3-yl)methanone?
The IUPAC name of [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-ethylpyrazol-3-yl)methanone (CID 91919123) is [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-ethylpyrazol-3-yl)methanone.
What is the SMILES notation for [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-ethylpyrazol-3-yl)methanone?
The canonical SMILES for [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-ethylpyrazol-3-yl)methanone is CCn1ccc(C(=O)N2CCC3(CC2)CC(N(Cc2ccccc2)C2CC2)CCO3)n1.
What is the InChIKey of [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-ethylpyrazol-3-yl)methanone?
The InChIKey is ODUBXQNBKFWCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-2-28-14-10-23(26-28)24(30)27-15-12-25(13-16-27)18-22(11-17-31-25)29(21-8-9-21)19-20-6-4-3-5-7-20/h3-7,10,14,21-22H,2,8-9,11-13,15-19H2,1H3.
What are the key properties of [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-ethylpyrazol-3-yl)methanone?
[4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-ethylpyrazol-3-yl)methanone has a molecular weight of 422.57 g/mol, XLogP of 3.72, 6 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]-(1-ethylpyrazol-3-yl)methanone is sourced from PubChem (CID 91919123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).