CID 160708270

C34H27BIN6O3 — CID 160708270

IUPAC—
SMILESC#C.C#Cc1cnc2cccnn12.CC(=O)c1cccc(C#Cc2cnc3cccnn23)c1.COC(=O)c1cccc(I)c1.[2H][2H].[B]
InChIInChI=1S/C16H11N3O.C8H7IO2.C8H5N3.C2H2.B.H2/c1-12(20)14-5-2-4-13(10-14)7-8-15-11-17-16-6-3-9-18-19(15)16;1-11-8(10)6-3-2-4-7(9)5-6;1-2-7-6-9-8-4-3-5-10-11(7)8;1-2;;/h2-6,9-11H,1H3;2-5H,1H3;1,3-6H;1-2H;;1H/i;;;;;1+1D
InChIKeyCBNAKCQDAOJLGN-RUMSNVNRSA-N
MW707.36 g/mol
LogP5.23
Rot. Bonds2

About CID 160708270

CID 160708270 (PubChem CID 160708270) has the molecular formula C34H27BIN6O3 and a molecular weight of 707.36 g/mol.

Molecular Properties

Compound NameCID 160708270
PubChem CID160708270
Molecular FormulaC34H27BIN6O3
Molecular Weight707.36 g/mol
Exact Mass707.14
IUPAC Name—
SMILESC#C.C#Cc1cnc2cccnn12.CC(=O)c1cccc(C#Cc2cnc3cccnn23)c1.COC(=O)c1cccc(I)c1.[2H][2H].[B]
InChIInChI=1S/C16H11N3O.C8H7IO2.C8H5N3.C2H2.B.H2/c1-12(20)14-5-2-4-13(10-14)7-8-15-11-17-16-6-3-9-18-19(15)16;1-11-8(10)6-3-2-4-7(9)5-6;1-2-7-6-9-8-4-3-5-10-11(7)8;1-2;;/h2-6,9-11H,1H3;2-5H,1H3;1,3-6H;1-2H;;1H/i;;;;;1+1D
InChIKeyCBNAKCQDAOJLGN-RUMSNVNRSA-N
XLogP5.23
TPSA103.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.36
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzoate
CID 54767418
methyl 4-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzoate
CID 54771763
Methyl 4-[6-(pyridin-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoate
CID 91800785
Methyl 3-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 71525521
Methyl 4-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 71525614
Methyl 3-(8-(6-(3-tert-butylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 71526355
Ethyl 6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 71601642
Methyl 3-(2-(imidazo(1,2-b)pyridazin-3-yl)ethynyl)-4-methylbenzoate
CID 68339961
Methyl 2-fluoro-4-(3-(quinolin-6-ylmethyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-5-yl)benzoate
CID 54670237
Methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;2,2,2-trifluoroacetic acid
CID 71074530
Methyl 4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate
CID 141456390
Methyl 2-fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-2-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzoate
CID 141456401

Frequently Asked Questions

What is the IUPAC name of CID 160708270?
The IUPAC name of CID 160708270 (CID 160708270) is not available.
What is the SMILES notation for CID 160708270?
The canonical SMILES for CID 160708270 is C#C.C#Cc1cnc2cccnn12.CC(=O)c1cccc(C#Cc2cnc3cccnn23)c1.COC(=O)c1cccc(I)c1.[2H][2H].[B].
What is the InChIKey of CID 160708270?
The InChIKey is CBNAKCQDAOJLGN-RUMSNVNRSA-N. The full InChI is InChI=1S/C16H11N3O.C8H7IO2.C8H5N3.C2H2.B.H2/c1-12(20)14-5-2-4-13(10-14)7-8-15-11-17-16-6-3-9-18-19(15)16;1-11-8(10)6-3-2-4-7(9)5-6;1-2-7-6-9-8-4-3-5-10-11(7)8;1-2;;/h2-6,9-11H,1H3;2-5H,1H3;1,3-6H;1-2H;;1H/i;;;;;1+1D.
What are the key properties of CID 160708270?
CID 160708270 has a molecular weight of 707.36 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160708270 is sourced from PubChem (CID 160708270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).