1-[3-chloro-4-(6-methoxyspiro[3.3]heptan-2-yl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxylic acid

C23H26ClNO5 — CID 171848867

IUPAC1-[3-chloro-4-(6-methoxyspiro[3.3]heptan-2-yl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxylic acid
SMILESC#CC(=O)N(c1ccc(OC2CC3(CC(OC)C3)C2)c(Cl)c1)C1(C(=O)O)CCCC1
InChIInChI=1S/C23H26ClNO5/c1-3-20(26)25(23(21(27)28)8-4-5-9-23)15-6-7-19(18(24)10-15)30-17-13-22(14-17)11-16(12-22)29-2/h1,6-7,10,16-17H,4-5,8-9,11-14H2,2H3,(H,27,28)
InChIKeyILVPSHUKZUKZQX-UHFFFAOYSA-N
MW431.92 g/mol
LogP4.04
Rot. Bonds6

About 1-[3-chloro-4-(6-methoxyspiro[3.3]heptan-2-yl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxylic acid

1-[3-chloro-4-(6-methoxyspiro[3.3]heptan-2-yl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxylic acid (PubChem CID 171848867) has the molecular formula C23H26ClNO5 and a molecular weight of 431.92 g/mol. Its IUPAC name is 1-[3-chloro-4-(6-methoxyspiro[3.3]heptan-2-yl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-chloro-4-(6-methoxyspiro[3.3]heptan-2-yl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxylic acid
PubChem CID171848867
Molecular FormulaC23H26ClNO5
Molecular Weight431.92 g/mol
Exact Mass431.15
IUPAC Name1-[3-chloro-4-(6-methoxyspiro[3.3]heptan-2-yl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxylic acid
SMILESC#CC(=O)N(c1ccc(OC2CC3(CC(OC)C3)C2)c(Cl)c1)C1(C(=O)O)CCCC1
InChIInChI=1S/C23H26ClNO5/c1-3-20(26)25(23(21(27)28)8-4-5-9-23)15-6-7-19(18(24)10-15)30-17-13-22(14-17)11-16(12-22)29-2/h1,6-7,10,16-17H,4-5,8-9,11-14H2,2H3,(H,27,28)
InChIKeyILVPSHUKZUKZQX-UHFFFAOYSA-N
XLogP4.04
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(6-methoxyspiro[3.3]heptan-2-yl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[3-chloro-4-(6-methoxyspiro[3.3]heptan-2-yl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxylic acid (CID 171848867) is 1-[3-chloro-4-(6-methoxyspiro[3.3]heptan-2-yl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[3-chloro-4-(6-methoxyspiro[3.3]heptan-2-yl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[3-chloro-4-(6-methoxyspiro[3.3]heptan-2-yl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxylic acid is C#CC(=O)N(c1ccc(OC2CC3(CC(OC)C3)C2)c(Cl)c1)C1(C(=O)O)CCCC1.
What is the InChIKey of 1-[3-chloro-4-(6-methoxyspiro[3.3]heptan-2-yl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxylic acid?
The InChIKey is ILVPSHUKZUKZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO5/c1-3-20(26)25(23(21(27)28)8-4-5-9-23)15-6-7-19(18(24)10-15)30-17-13-22(14-17)11-16(12-22)29-2/h1,6-7,10,16-17H,4-5,8-9,11-14H2,2H3,(H,27,28).
What are the key properties of 1-[3-chloro-4-(6-methoxyspiro[3.3]heptan-2-yl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxylic acid?
1-[3-chloro-4-(6-methoxyspiro[3.3]heptan-2-yl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxylic acid has a molecular weight of 431.92 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(6-methoxyspiro[3.3]heptan-2-yl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 171848867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).