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

C30H32N2O5 — CID 160656801

IUPAC9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[3-(4-methoxy-2-pyridinyl)-3-oxopropanoyl]-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)CC(=O)c4cc(OC)ccn4)CC3)CC2=O)c(C)c1
InChIInChI=1S/C30H32N2O5/c1-5-6-21-13-19(2)28(20(3)14-21)29-25(34)17-30(18-26(29)35)8-11-32(12-9-30)27(36)16-24(33)23-15-22(37-4)7-10-31-23/h7,10,13-15,29H,8-9,11-12,16-18H2,1-4H3
InChIKeyRLDSLKPJZLVANE-UHFFFAOYSA-N
MW500.60 g/mol
LogP3.98
Rot. Bonds5

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

9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[3-(4-methoxy-2-pyridinyl)-3-oxopropanoyl]-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 160656801) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[3-(4-methoxy-2-pyridinyl)-3-oxopropanoyl]-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[3-(4-methoxy-2-pyridinyl)-3-oxopropanoyl]-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID160656801
Molecular FormulaC30H32N2O5
Molecular Weight500.60 g/mol
Exact Mass500.23
IUPAC Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[3-(4-methoxy-2-pyridinyl)-3-oxopropanoyl]-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)CC(=O)c4cc(OC)ccn4)CC3)CC2=O)c(C)c1
InChIInChI=1S/C30H32N2O5/c1-5-6-21-13-19(2)28(20(3)14-21)29-25(34)17-30(18-26(29)35)8-11-32(12-9-30)27(36)16-24(33)23-15-22(37-4)7-10-31-23/h7,10,13-15,29H,8-9,11-12,16-18H2,1-4H3
InChIKeyRLDSLKPJZLVANE-UHFFFAOYSA-N
XLogP3.98
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[3-(4-methoxy-2-pyridinyl)-3-oxopropanoyl]-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[3-(4-methoxy-2-pyridinyl)-3-oxopropanoyl]-3-azaspiro[5.5]undecane-8,10-dione (CID 160656801) is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[3-(4-methoxy-2-pyridinyl)-3-oxopropanoyl]-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[3-(4-methoxy-2-pyridinyl)-3-oxopropanoyl]-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[3-(4-methoxy-2-pyridinyl)-3-oxopropanoyl]-3-azaspiro[5.5]undecane-8,10-dione is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)CC(=O)c4cc(OC)ccn4)CC3)CC2=O)c(C)c1.
What is the InChIKey of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[3-(4-methoxy-2-pyridinyl)-3-oxopropanoyl]-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is RLDSLKPJZLVANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-5-6-21-13-19(2)28(20(3)14-21)29-25(34)17-30(18-26(29)35)8-11-32(12-9-30)27(36)16-24(33)23-15-22(37-4)7-10-31-23/h7,10,13-15,29H,8-9,11-12,16-18H2,1-4H3.
What are the key properties of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[3-(4-methoxy-2-pyridinyl)-3-oxopropanoyl]-3-azaspiro[5.5]undecane-8,10-dione?
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[3-(4-methoxy-2-pyridinyl)-3-oxopropanoyl]-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 500.60 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[3-(4-methoxy-2-pyridinyl)-3-oxopropanoyl]-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 160656801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).