(4-but-2-ynyl-2-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(6-methyl-5-propan-2-yloxy-2-pyridinyl)methanone

C24H35N3O3 — CID 70906448

IUPAC(4-but-2-ynyl-2-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(6-methyl-5-propan-2-yloxy-2-pyridinyl)methanone
SMILESCC#CCN1CC(CC)OC2(CCN(C(=O)c3ccc(OC(C)C)c(C)n3)CC2)C1
InChIInChI=1S/C24H35N3O3/c1-6-8-13-26-16-20(7-2)30-24(17-26)11-14-27(15-12-24)23(28)21-9-10-22(19(5)25-21)29-18(3)4/h9-10,18,20H,7,11-17H2,1-5H3
InChIKeyGXCWHLNYFDPUSW-UHFFFAOYSA-N
MW413.56 g/mol
LogP3.29
Rot. Bonds5

About (4-but-2-ynyl-2-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(6-methyl-5-propan-2-yloxy-2-pyridinyl)methanone

(4-but-2-ynyl-2-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(6-methyl-5-propan-2-yloxy-2-pyridinyl)methanone (PubChem CID 70906448) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is (4-but-2-ynyl-2-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(6-methyl-5-propan-2-yloxy-2-pyridinyl)methanone.

Molecular Properties

Compound Name(4-but-2-ynyl-2-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(6-methyl-5-propan-2-yloxy-2-pyridinyl)methanone
PubChem CID70906448
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC Name(4-but-2-ynyl-2-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(6-methyl-5-propan-2-yloxy-2-pyridinyl)methanone
SMILESCC#CCN1CC(CC)OC2(CCN(C(=O)c3ccc(OC(C)C)c(C)n3)CC2)C1
InChIInChI=1S/C24H35N3O3/c1-6-8-13-26-16-20(7-2)30-24(17-26)11-14-27(15-12-24)23(28)21-9-10-22(19(5)25-21)29-18(3)4/h9-10,18,20H,7,11-17H2,1-5H3
InChIKeyGXCWHLNYFDPUSW-UHFFFAOYSA-N
XLogP3.29
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4-but-2-ynyl-2-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(6-methyl-5-propan-2-yloxy-2-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-but-2-ynyl-2-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(6-methyl-5-propan-2-yloxy-2-pyridinyl)methanone?
The IUPAC name of (4-but-2-ynyl-2-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(6-methyl-5-propan-2-yloxy-2-pyridinyl)methanone (CID 70906448) is (4-but-2-ynyl-2-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(6-methyl-5-propan-2-yloxy-2-pyridinyl)methanone.
What is the SMILES notation for (4-but-2-ynyl-2-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(6-methyl-5-propan-2-yloxy-2-pyridinyl)methanone?
The canonical SMILES for (4-but-2-ynyl-2-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(6-methyl-5-propan-2-yloxy-2-pyridinyl)methanone is CC#CCN1CC(CC)OC2(CCN(C(=O)c3ccc(OC(C)C)c(C)n3)CC2)C1.
What is the InChIKey of (4-but-2-ynyl-2-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(6-methyl-5-propan-2-yloxy-2-pyridinyl)methanone?
The InChIKey is GXCWHLNYFDPUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-6-8-13-26-16-20(7-2)30-24(17-26)11-14-27(15-12-24)23(28)21-9-10-22(19(5)25-21)29-18(3)4/h9-10,18,20H,7,11-17H2,1-5H3.
What are the key properties of (4-but-2-ynyl-2-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(6-methyl-5-propan-2-yloxy-2-pyridinyl)methanone?
(4-but-2-ynyl-2-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(6-methyl-5-propan-2-yloxy-2-pyridinyl)methanone has a molecular weight of 413.56 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-but-2-ynyl-2-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(6-methyl-5-propan-2-yloxy-2-pyridinyl)methanone is sourced from PubChem (CID 70906448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).