(3,5-dichlorophenyl)methyl 8-(2H-benzotriazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate

C23H23Cl2N5O3 — CID 72715031

IUPAC(3,5-dichlorophenyl)methyl 8-(2H-benzotriazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESO=C(OCc1cc(Cl)cc(Cl)c1)N1CCC2(CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)C1
InChIInChI=1S/C23H23Cl2N5O3/c24-17-9-15(10-18(25)12-17)13-33-22(32)30-8-5-23(14-30)3-6-29(7-4-23)21(31)16-1-2-19-20(11-16)27-28-26-19/h1-2,9-12H,3-8,13-14H2,(H,26,27,28)
InChIKeyVKGKTWSBQKAVNC-UHFFFAOYSA-N
MW488.38 g/mol
LogP4.53
Rot. Bonds3

About (3,5-dichlorophenyl)methyl 8-(2H-benzotriazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate

(3,5-dichlorophenyl)methyl 8-(2H-benzotriazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 72715031) has the molecular formula C23H23Cl2N5O3 and a molecular weight of 488.38 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl 8-(2H-benzotriazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Name(3,5-dichlorophenyl)methyl 8-(2H-benzotriazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
PubChem CID72715031
Molecular FormulaC23H23Cl2N5O3
Molecular Weight488.38 g/mol
Exact Mass487.12
IUPAC Name(3,5-dichlorophenyl)methyl 8-(2H-benzotriazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESO=C(OCc1cc(Cl)cc(Cl)c1)N1CCC2(CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)C1
InChIInChI=1S/C23H23Cl2N5O3/c24-17-9-15(10-18(25)12-17)13-33-22(32)30-8-5-23(14-30)3-6-29(7-4-23)21(31)16-1-2-19-20(11-16)27-28-26-19/h1-2,9-12H,3-8,13-14H2,(H,26,27,28)
InChIKeyVKGKTWSBQKAVNC-UHFFFAOYSA-N
XLogP4.53
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.38
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)methyl 8-(2H-benzotriazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of (3,5-dichlorophenyl)methyl 8-(2H-benzotriazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate (CID 72715031) is (3,5-dichlorophenyl)methyl 8-(2H-benzotriazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for (3,5-dichlorophenyl)methyl 8-(2H-benzotriazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for (3,5-dichlorophenyl)methyl 8-(2H-benzotriazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate is O=C(OCc1cc(Cl)cc(Cl)c1)N1CCC2(CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)C1.
What is the InChIKey of (3,5-dichlorophenyl)methyl 8-(2H-benzotriazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
The InChIKey is VKGKTWSBQKAVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O3/c24-17-9-15(10-18(25)12-17)13-33-22(32)30-8-5-23(14-30)3-6-29(7-4-23)21(31)16-1-2-19-20(11-16)27-28-26-19/h1-2,9-12H,3-8,13-14H2,(H,26,27,28).
What are the key properties of (3,5-dichlorophenyl)methyl 8-(2H-benzotriazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
(3,5-dichlorophenyl)methyl 8-(2H-benzotriazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 488.38 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)methyl 8-(2H-benzotriazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 72715031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).