12-(3,4-dichlorobenzoyl)-4-(1-pyridin-4-ylethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one;(diiodo-λ3-iodanyl)-[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodane;ethyl 2-(2-aminoethyl)-5-(3,4-dichlorobenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-pyridin-4-ylethanone

C48H48Cl4I10N10O6 — CID 167675536

IUPAC12-(3,4-dichlorobenzoyl)-4-(1-pyridin-4-ylethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one;(diiodo-λ3-iodanyl)-[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodane;ethyl 2-(2-aminoethyl)-5-(3,4-dichlorobenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-pyridin-4-ylethanone
SMILESCC(=O)c1ccncc1.CC(c1ccncc1)N1CCn2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(Cl)c1)CC3.CCOC(=O)c1c2c(nn1CCN)CCN(C(=O)c1ccc(Cl)c(Cl)c1)C2.II(I)I(I)I(I)I(I)I
InChIInChI=1S/C23H21Cl2N5O2.C18H20Cl2N4O3.C7H7NO.I10/c1-14(15-4-7-26-8-5-15)29-10-11-30-21(23(29)32)17-13-28(9-6-20(17)27-30)22(31)16-2-3-18(24)19(25)12-16;1-2-27-18(26)16-12-10-23(7-5-15(12)22-24(16)8-6-21)17(25)11-3-4-13(19)14(20)9-11;1-6(9)7-2-4-8-5-3-7;1-7(2)9(5)10(6)8(3)4/h2-5,7-8,12,14H,6,9-11,13H2,1H3;3-4,9H,2,5-8,10,21H2,1H3;2-5H,1H3;
InChIKeyUTGYTKQLAVBWIQ-UHFFFAOYSA-N
MW2271.83 g/mol
LogP16.67
Rot. Bonds12

About 12-(3,4-dichlorobenzoyl)-4-(1-pyridin-4-ylethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one;(diiodo-λ3-iodanyl)-[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodane;ethyl 2-(2-aminoethyl)-5-(3,4-dichlorobenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-pyridin-4-ylethanone

12-(3,4-dichlorobenzoyl)-4-(1-pyridin-4-ylethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one;(diiodo-λ3-iodanyl)-[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodane;ethyl 2-(2-aminoethyl)-5-(3,4-dichlorobenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-pyridin-4-ylethanone (PubChem CID 167675536) has the molecular formula C48H48Cl4I10N10O6 and a molecular weight of 2271.83 g/mol. Its IUPAC name is 12-(3,4-dichlorobenzoyl)-4-(1-pyridin-4-ylethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one;(diiodo-λ3-iodanyl)-[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodane;ethyl 2-(2-aminoethyl)-5-(3,4-dichlorobenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-pyridin-4-ylethanone.

Molecular Properties

Compound Name12-(3,4-dichlorobenzoyl)-4-(1-pyridin-4-ylethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one;(diiodo-λ3-iodanyl)-[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodane;ethyl 2-(2-aminoethyl)-5-(3,4-dichlorobenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-pyridin-4-ylethanone
PubChem CID167675536
Molecular FormulaC48H48Cl4I10N10O6
Molecular Weight2271.83 g/mol
Exact Mass2269.30
IUPAC Name12-(3,4-dichlorobenzoyl)-4-(1-pyridin-4-ylethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one;(diiodo-λ3-iodanyl)-[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodane;ethyl 2-(2-aminoethyl)-5-(3,4-dichlorobenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-pyridin-4-ylethanone
SMILESCC(=O)c1ccncc1.CC(c1ccncc1)N1CCn2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(Cl)c1)CC3.CCOC(=O)c1c2c(nn1CCN)CCN(C(=O)c1ccc(Cl)c(Cl)c1)C2.II(I)I(I)I(I)I(I)I
InChIInChI=1S/C23H21Cl2N5O2.C18H20Cl2N4O3.C7H7NO.I10/c1-14(15-4-7-26-8-5-15)29-10-11-30-21(23(29)32)17-13-28(9-6-20(17)27-30)22(31)16-2-3-18(24)19(25)12-16;1-2-27-18(26)16-12-10-23(7-5-15(12)22-24(16)8-6-21)17(25)11-3-4-13(19)14(20)9-11;1-6(9)7-2-4-8-5-3-7;1-7(2)9(5)10(6)8(3)4/h2-5,7-8,12,14H,6,9-11,13H2,1H3;3-4,9H,2,5-8,10,21H2,1H3;2-5H,1H3;
InChIKeyUTGYTKQLAVBWIQ-UHFFFAOYSA-N
XLogP16.67
TPSA191.74 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002271.83
LogP ≤ 516.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 12-(3,4-dichlorobenzoyl)-4-(1-pyridin-4-ylethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one;(diiodo-λ3-iodanyl)-[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodane;ethyl 2-(2-aminoethyl)-5-(3,4-dichlorobenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-pyridin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(3,4-dichlorobenzoyl)-4-(1-pyridin-4-ylethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one;(diiodo-λ3-iodanyl)-[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodane;ethyl 2-(2-aminoethyl)-5-(3,4-dichlorobenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-pyridin-4-ylethanone?
The IUPAC name of 12-(3,4-dichlorobenzoyl)-4-(1-pyridin-4-ylethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one;(diiodo-λ3-iodanyl)-[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodane;ethyl 2-(2-aminoethyl)-5-(3,4-dichlorobenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-pyridin-4-ylethanone (CID 167675536) is 12-(3,4-dichlorobenzoyl)-4-(1-pyridin-4-ylethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one;(diiodo-λ3-iodanyl)-[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodane;ethyl 2-(2-aminoethyl)-5-(3,4-dichlorobenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-pyridin-4-ylethanone.
What is the SMILES notation for 12-(3,4-dichlorobenzoyl)-4-(1-pyridin-4-ylethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one;(diiodo-λ3-iodanyl)-[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodane;ethyl 2-(2-aminoethyl)-5-(3,4-dichlorobenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-pyridin-4-ylethanone?
The canonical SMILES for 12-(3,4-dichlorobenzoyl)-4-(1-pyridin-4-ylethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one;(diiodo-λ3-iodanyl)-[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodane;ethyl 2-(2-aminoethyl)-5-(3,4-dichlorobenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-pyridin-4-ylethanone is CC(=O)c1ccncc1.CC(c1ccncc1)N1CCn2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(Cl)c1)CC3.CCOC(=O)c1c2c(nn1CCN)CCN(C(=O)c1ccc(Cl)c(Cl)c1)C2.II(I)I(I)I(I)I(I)I.
What is the InChIKey of 12-(3,4-dichlorobenzoyl)-4-(1-pyridin-4-ylethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one;(diiodo-λ3-iodanyl)-[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodane;ethyl 2-(2-aminoethyl)-5-(3,4-dichlorobenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-pyridin-4-ylethanone?
The InChIKey is UTGYTKQLAVBWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5O2.C18H20Cl2N4O3.C7H7NO.I10/c1-14(15-4-7-26-8-5-15)29-10-11-30-21(23(29)32)17-13-28(9-6-20(17)27-30)22(31)16-2-3-18(24)19(25)12-16;1-2-27-18(26)16-12-10-23(7-5-15(12)22-24(16)8-6-21)17(25)11-3-4-13(19)14(20)9-11;1-6(9)7-2-4-8-5-3-7;1-7(2)9(5)10(6)8(3)4/h2-5,7-8,12,14H,6,9-11,13H2,1H3;3-4,9H,2,5-8,10,21H2,1H3;2-5H,1H3;.
What are the key properties of 12-(3,4-dichlorobenzoyl)-4-(1-pyridin-4-ylethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one;(diiodo-λ3-iodanyl)-[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodane;ethyl 2-(2-aminoethyl)-5-(3,4-dichlorobenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-pyridin-4-ylethanone?
12-(3,4-dichlorobenzoyl)-4-(1-pyridin-4-ylethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one;(diiodo-λ3-iodanyl)-[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodane;ethyl 2-(2-aminoethyl)-5-(3,4-dichlorobenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-pyridin-4-ylethanone has a molecular weight of 2271.83 g/mol, XLogP of 16.67, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3,4-dichlorobenzoyl)-4-(1-pyridin-4-ylethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one;(diiodo-λ3-iodanyl)-[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodane;ethyl 2-(2-aminoethyl)-5-(3,4-dichlorobenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-pyridin-4-ylethanone is sourced from PubChem (CID 167675536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).