9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(cyclopropanecarbonyl)-3-azaspiro[5.5]undecane-8,10-dione

C24H26ClNO4 — CID 155576361

IUPAC9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(cyclopropanecarbonyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(Cl)c(C2C(=O)CC3(CCN(C(=O)C4CC4)CC3)CC2=O)c(OC)c1
InChIInChI=1S/C24H26ClNO4/c1-3-4-15-11-17(25)21(20(12-15)30-2)22-18(27)13-24(14-19(22)28)7-9-26(10-8-24)23(29)16-5-6-16/h11-12,16,22H,5-10,13-14H2,1-2H3
InChIKeyAWOSJBAEYOBCAP-UHFFFAOYSA-N
MW427.93 g/mol
LogP3.75
Rot. Bonds3

About 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(cyclopropanecarbonyl)-3-azaspiro[5.5]undecane-8,10-dione

9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(cyclopropanecarbonyl)-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 155576361) has the molecular formula C24H26ClNO4 and a molecular weight of 427.93 g/mol. Its IUPAC name is 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(cyclopropanecarbonyl)-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(cyclopropanecarbonyl)-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID155576361
Molecular FormulaC24H26ClNO4
Molecular Weight427.93 g/mol
Exact Mass427.16
IUPAC Name9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(cyclopropanecarbonyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(Cl)c(C2C(=O)CC3(CCN(C(=O)C4CC4)CC3)CC2=O)c(OC)c1
InChIInChI=1S/C24H26ClNO4/c1-3-4-15-11-17(25)21(20(12-15)30-2)22-18(27)13-24(14-19(22)28)7-9-26(10-8-24)23(29)16-5-6-16/h11-12,16,22H,5-10,13-14H2,1-2H3
InChIKeyAWOSJBAEYOBCAP-UHFFFAOYSA-N
XLogP3.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(cyclopropanecarbonyl)-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(cyclopropanecarbonyl)-3-azaspiro[5.5]undecane-8,10-dione (CID 155576361) is 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(cyclopropanecarbonyl)-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(cyclopropanecarbonyl)-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(cyclopropanecarbonyl)-3-azaspiro[5.5]undecane-8,10-dione is CC#Cc1cc(Cl)c(C2C(=O)CC3(CCN(C(=O)C4CC4)CC3)CC2=O)c(OC)c1.
What is the InChIKey of 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(cyclopropanecarbonyl)-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is AWOSJBAEYOBCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO4/c1-3-4-15-11-17(25)21(20(12-15)30-2)22-18(27)13-24(14-19(22)28)7-9-26(10-8-24)23(29)16-5-6-16/h11-12,16,22H,5-10,13-14H2,1-2H3.
What are the key properties of 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(cyclopropanecarbonyl)-3-azaspiro[5.5]undecane-8,10-dione?
9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(cyclopropanecarbonyl)-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 427.93 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(cyclopropanecarbonyl)-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 155576361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).