6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine

C57H50Br3N21O4 — CID 161453511

IUPAC6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine
SMILESCC(C)n1nnnc1-c1cccc(N)n1.CC(C)n1nnnc1-c1cccc(NC(=O)c2cc3cc(Br)ccc3cn2)n1.CC(C)n1nnnc1-c1cccc(NC(=O)c2cc3cc(Br)ccc3cn2)n1.O=C(O)c1cc2cc(Br)ccc2cn1
InChIInChI=1S/2C19H16BrN7O.C10H6BrNO2.C9H12N6/c2*1-11(2)27-18(24-25-26-27)15-4-3-5-17(22-15)23-19(28)16-9-13-8-14(20)7-6-12(13)10-21-16;11-8-2-1-6-5-12-9(10(13)14)4-7(6)3-8;1-6(2)15-9(12-13-14-15)7-4-3-5-8(10)11-7/h2*3-11H,1-2H3,(H,22,23,28);1-5H,(H,13,14);3-6H,1-2H3,(H2,10,11)
InChIKeyWAVPDQIZRRQKDP-UHFFFAOYSA-N
MW1332.88 g/mol
LogP11.35
Rot. Bonds11

About 6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine

6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine (PubChem CID 161453511) has the molecular formula C57H50Br3N21O4 and a molecular weight of 1332.88 g/mol. Its IUPAC name is 6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine.

Molecular Properties

Compound Name6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine
PubChem CID161453511
Molecular FormulaC57H50Br3N21O4
Molecular Weight1332.88 g/mol
Exact Mass1329.19
IUPAC Name6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine
SMILESCC(C)n1nnnc1-c1cccc(N)n1.CC(C)n1nnnc1-c1cccc(NC(=O)c2cc3cc(Br)ccc3cn2)n1.CC(C)n1nnnc1-c1cccc(NC(=O)c2cc3cc(Br)ccc3cn2)n1.O=C(O)c1cc2cc(Br)ccc2cn1
InChIInChI=1S/2C19H16BrN7O.C10H6BrNO2.C9H12N6/c2*1-11(2)27-18(24-25-26-27)15-4-3-5-17(22-15)23-19(28)16-9-13-8-14(20)7-6-12(13)10-21-16;11-8-2-1-6-5-12-9(10(13)14)4-7(6)3-8;1-6(2)15-9(12-13-14-15)7-4-3-5-8(10)11-7/h2*3-11H,1-2H3,(H,22,23,28);1-5H,(H,13,14);3-6H,1-2H3,(H2,10,11)
InChIKeyWAVPDQIZRRQKDP-UHFFFAOYSA-N
XLogP11.35
TPSA329.66 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001332.88
LogP ≤ 511.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze 6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine with MolForge

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Related Compounds

5-bromo-2-fluoro-4-methylbenzoic acid;2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-5-pyridin-4-ylbenzamide;2-fluoro-4-methyl-5-pyridin-4-ylbenzoic acid;pyridin-3-ylboronic acid
CID 157257695
6-bromoisoquinoline-3-carbonyl chloride;6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine
CID 157359119
6-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinoline-3-carboxamide;bis(6-piperidin-1-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinoline-3-carboxamide)
CID 157655258
(3-bromophenyl)methanamine;2-N-[(3-bromophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid
CID 158495890
isoquinoline-3-carbonyl chloride;isoquinoline-3-carboxylic acid;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinoline-3-carboxamide)
CID 159013884
5-bromo-2-fluoro-4-methylbenzoic acid;2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-5-pyridin-3-ylbenzamide;2-fluoro-4-methyl-5-pyridin-3-ylbenzoic acid;pyridin-3-ylboronic acid
CID 159036047
CID 159615385
CID 159615385
5-bromo-2-fluoro-4-methylbenzoic acid;2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-5-pyridin-2-ylbenzamide;2-fluoro-4-methyl-5-pyridin-2-ylbenzoic acid;tributyl(pyridin-2-yl)stannane
CID 159694842
N-[2-(4-bromophenyl)ethyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]quinoline-2-carboxamide;2-(4-bromophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]ethanamine;quinoline-2-carboxylic acid
CID 160483801
5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-bromopyridine-2-carboxylic acid;bis(5-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride
CID 161318234
5-bromo-2-fluoro-4-methylbenzoic acid;bis(2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-5-pyridin-4-ylbenzamide);2-fluoro-4-methyl-5-pyridin-4-ylbenzoic acid;pyridin-3-ylboronic acid
CID 165006435
ethyl 5-methyl-4-pyridin-3-ylpyridine-2-carboxylate;N-[6-[1-(1-hydroxypropan-2-yl)tetrazol-5-yl]-2-pyridinyl]-5-methyl-4-pyridin-3-ylpyridine-2-carboxamide;N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-5-methyl-4-pyridin-3-ylpyridine-2-carboxamide
CID 165007297

Frequently Asked Questions

What is the IUPAC name of 6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine?
The IUPAC name of 6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine (CID 161453511) is 6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine.
What is the SMILES notation for 6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine?
The canonical SMILES for 6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine is CC(C)n1nnnc1-c1cccc(N)n1.CC(C)n1nnnc1-c1cccc(NC(=O)c2cc3cc(Br)ccc3cn2)n1.CC(C)n1nnnc1-c1cccc(NC(=O)c2cc3cc(Br)ccc3cn2)n1.O=C(O)c1cc2cc(Br)ccc2cn1.
What is the InChIKey of 6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine?
The InChIKey is WAVPDQIZRRQKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H16BrN7O.C10H6BrNO2.C9H12N6/c2*1-11(2)27-18(24-25-26-27)15-4-3-5-17(22-15)23-19(28)16-9-13-8-14(20)7-6-12(13)10-21-16;11-8-2-1-6-5-12-9(10(13)14)4-7(6)3-8;1-6(2)15-9(12-13-14-15)7-4-3-5-8(10)11-7/h2*3-11H,1-2H3,(H,22,23,28);1-5H,(H,13,14);3-6H,1-2H3,(H2,10,11).
What are the key properties of 6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine?
6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine has a molecular weight of 1332.88 g/mol, XLogP of 11.35, 11 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine is sourced from PubChem (CID 161453511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).