1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-(3,5-dichlorophenyl)propan-1-one

C23H23Cl2N5O2 — CID 90027251

IUPAC1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-(3,5-dichlorophenyl)propan-1-one
SMILESO=C(CCc1cc(Cl)cc(Cl)c1)N1CCC2(CC1)CN(C(=O)c1ccc3n[nH]nc3c1)C2
InChIInChI=1S/C23H23Cl2N5O2/c24-17-9-15(10-18(25)12-17)1-4-21(31)29-7-5-23(6-8-29)13-30(14-23)22(32)16-2-3-19-20(11-16)27-28-26-19/h2-3,9-12H,1,4-8,13-14H2,(H,26,27,28)
InChIKeyMIWTUCTXRDTYFF-UHFFFAOYSA-N
MW472.38 g/mol
LogP3.96
Rot. Bonds4

About 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-(3,5-dichlorophenyl)propan-1-one

1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-(3,5-dichlorophenyl)propan-1-one (PubChem CID 90027251) has the molecular formula C23H23Cl2N5O2 and a molecular weight of 472.38 g/mol. Its IUPAC name is 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-(3,5-dichlorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-(3,5-dichlorophenyl)propan-1-one
PubChem CID90027251
Molecular FormulaC23H23Cl2N5O2
Molecular Weight472.38 g/mol
Exact Mass471.12
IUPAC Name1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-(3,5-dichlorophenyl)propan-1-one
SMILESO=C(CCc1cc(Cl)cc(Cl)c1)N1CCC2(CC1)CN(C(=O)c1ccc3n[nH]nc3c1)C2
InChIInChI=1S/C23H23Cl2N5O2/c24-17-9-15(10-18(25)12-17)1-4-21(31)29-7-5-23(6-8-29)13-30(14-23)22(32)16-2-3-19-20(11-16)27-28-26-19/h2-3,9-12H,1,4-8,13-14H2,(H,26,27,28)
InChIKeyMIWTUCTXRDTYFF-UHFFFAOYSA-N
XLogP3.96
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-(3,5-dichlorophenyl)propan-1-one?
The IUPAC name of 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-(3,5-dichlorophenyl)propan-1-one (CID 90027251) is 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-(3,5-dichlorophenyl)propan-1-one.
What is the SMILES notation for 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-(3,5-dichlorophenyl)propan-1-one?
The canonical SMILES for 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-(3,5-dichlorophenyl)propan-1-one is O=C(CCc1cc(Cl)cc(Cl)c1)N1CCC2(CC1)CN(C(=O)c1ccc3n[nH]nc3c1)C2.
What is the InChIKey of 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-(3,5-dichlorophenyl)propan-1-one?
The InChIKey is MIWTUCTXRDTYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O2/c24-17-9-15(10-18(25)12-17)1-4-21(31)29-7-5-23(6-8-29)13-30(14-23)22(32)16-2-3-19-20(11-16)27-28-26-19/h2-3,9-12H,1,4-8,13-14H2,(H,26,27,28).
What are the key properties of 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-(3,5-dichlorophenyl)propan-1-one?
1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-(3,5-dichlorophenyl)propan-1-one has a molecular weight of 472.38 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-(3,5-dichlorophenyl)propan-1-one is sourced from PubChem (CID 90027251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).