9-bromo-4-iodo-6-[[(3S)-1-(4-methylcinnolin-3-yl)piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one

C26H22BrIN6O — CID 91331963

IUPAC9-bromo-4-iodo-6-[[(3S)-1-(4-methylcinnolin-3-yl)piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCc1c(N2CCC[C@H](Nc3nc4c(I)c[nH]c(=O)c4c4cc(Br)ccc34)C2)nnc2ccccc12
InChIInChI=1S/C26H22BrIN6O/c1-14-17-6-2-3-7-21(17)32-33-25(14)34-10-4-5-16(13-34)30-24-18-9-8-15(27)11-19(18)22-23(31-24)20(28)12-29-26(22)35/h2-3,6-9,11-12,16H,4-5,10,13H2,1H3,(H,29,35)(H,30,31)/t16-/m0/s1
InChIKeyPVFPFANPYDNGOT-INIZCTEOSA-N
MW641.31 g/mol
LogP5.78
Rot. Bonds3

About 9-bromo-4-iodo-6-[[(3S)-1-(4-methylcinnolin-3-yl)piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one

9-bromo-4-iodo-6-[[(3S)-1-(4-methylcinnolin-3-yl)piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 91331963) has the molecular formula C26H22BrIN6O and a molecular weight of 641.31 g/mol. Its IUPAC name is 9-bromo-4-iodo-6-[[(3S)-1-(4-methylcinnolin-3-yl)piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

Compound Name9-bromo-4-iodo-6-[[(3S)-1-(4-methylcinnolin-3-yl)piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
PubChem CID91331963
Molecular FormulaC26H22BrIN6O
Molecular Weight641.31 g/mol
Exact Mass640.01
IUPAC Name9-bromo-4-iodo-6-[[(3S)-1-(4-methylcinnolin-3-yl)piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCc1c(N2CCC[C@H](Nc3nc4c(I)c[nH]c(=O)c4c4cc(Br)ccc34)C2)nnc2ccccc12
InChIInChI=1S/C26H22BrIN6O/c1-14-17-6-2-3-7-21(17)32-33-25(14)34-10-4-5-16(13-34)30-24-18-9-8-15(27)11-19(18)22-23(31-24)20(28)12-29-26(22)35/h2-3,6-9,11-12,16H,4-5,10,13H2,1H3,(H,29,35)(H,30,31)/t16-/m0/s1
InChIKeyPVFPFANPYDNGOT-INIZCTEOSA-N
XLogP5.78
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.31
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-bromo-6-[[(3S)-1-[[4-(2-fluoropropan-2-yl)phenyl]methyl]piperidin-3-yl]amino]-4-iodo-2H-benzo[c][1,6]naphthyridin-1-one
CID 145475346
(3S)-2-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-1-methylpiperidine-3-carboxylic acid
CID 67417121
(3S)-N-(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)-1-[4-(dimethylamino)phenyl]piperidine-3-carboxamide
CID 67416287
9-bromo-6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375634
(3S)-N-(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)-1-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 67416562
9-bromo-4-[(3S)-3-hydroxybut-1-ynyl]-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375592
9-bromo-4-[cyclopropyl(hydroxy)methyl]-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375392
9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-[2-(2-methylphenyl)ethynyl]-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375663
6-bromo-N-cyclohexyl-2-iodoquinazolin-4-amine
CID 89299405
N-benzyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carboxamide
CID 59375443
4-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375691
N-[1-(3-cyano-4-methylquinolin-2-yl)piperidin-3-yl]acetamide
CID 146038812

Frequently Asked Questions

What is the IUPAC name of 9-bromo-4-iodo-6-[[(3S)-1-(4-methylcinnolin-3-yl)piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
The IUPAC name of 9-bromo-4-iodo-6-[[(3S)-1-(4-methylcinnolin-3-yl)piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one (CID 91331963) is 9-bromo-4-iodo-6-[[(3S)-1-(4-methylcinnolin-3-yl)piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one.
What is the SMILES notation for 9-bromo-4-iodo-6-[[(3S)-1-(4-methylcinnolin-3-yl)piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
The canonical SMILES for 9-bromo-4-iodo-6-[[(3S)-1-(4-methylcinnolin-3-yl)piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one is Cc1c(N2CCC[C@H](Nc3nc4c(I)c[nH]c(=O)c4c4cc(Br)ccc34)C2)nnc2ccccc12.
What is the InChIKey of 9-bromo-4-iodo-6-[[(3S)-1-(4-methylcinnolin-3-yl)piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
The InChIKey is PVFPFANPYDNGOT-INIZCTEOSA-N. The full InChI is InChI=1S/C26H22BrIN6O/c1-14-17-6-2-3-7-21(17)32-33-25(14)34-10-4-5-16(13-34)30-24-18-9-8-15(27)11-19(18)22-23(31-24)20(28)12-29-26(22)35/h2-3,6-9,11-12,16H,4-5,10,13H2,1H3,(H,29,35)(H,30,31)/t16-/m0/s1.
What are the key properties of 9-bromo-4-iodo-6-[[(3S)-1-(4-methylcinnolin-3-yl)piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
9-bromo-4-iodo-6-[[(3S)-1-(4-methylcinnolin-3-yl)piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 641.31 g/mol, XLogP of 5.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-4-iodo-6-[[(3S)-1-(4-methylcinnolin-3-yl)piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 91331963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).