(3S)-N-(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)-1-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide

C26H24BrIN4O3 — CID 67416562

IUPAC(3S)-N-(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)-1-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1ccc(CN2CCC[C@H](C(=O)Nc3nc4c(I)c[nH]c(=O)c4c4cc(Br)ccc34)C2)cc1
InChIInChI=1S/C26H24BrIN4O3/c1-35-18-7-4-15(5-8-18)13-32-10-2-3-16(14-32)25(33)31-24-19-9-6-17(27)11-20(19)22-23(30-24)21(28)12-29-26(22)34/h4-9,11-12,16H,2-3,10,13-14H2,1H3,(H,29,34)(H,30,31,33)/t16-/m0/s1
InChIKeyGVTNRKUSNUEZAP-INIZCTEOSA-N
MW647.31 g/mol
LogP5.30
Rot. Bonds5

About (3S)-N-(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)-1-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide

(3S)-N-(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)-1-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide (PubChem CID 67416562) has the molecular formula C26H24BrIN4O3 and a molecular weight of 647.31 g/mol. Its IUPAC name is (3S)-N-(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)-1-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)-1-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
PubChem CID67416562
Molecular FormulaC26H24BrIN4O3
Molecular Weight647.31 g/mol
Exact Mass646.01
IUPAC Name(3S)-N-(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)-1-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1ccc(CN2CCC[C@H](C(=O)Nc3nc4c(I)c[nH]c(=O)c4c4cc(Br)ccc34)C2)cc1
InChIInChI=1S/C26H24BrIN4O3/c1-35-18-7-4-15(5-8-18)13-32-10-2-3-16(14-32)25(33)31-24-19-9-6-17(27)11-20(19)22-23(30-24)21(28)12-29-26(22)34/h4-9,11-12,16H,2-3,10,13-14H2,1H3,(H,29,34)(H,30,31,33)/t16-/m0/s1
InChIKeyGVTNRKUSNUEZAP-INIZCTEOSA-N
XLogP5.30
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.31
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-N-(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)-1-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide with MolForge

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Related Compounds

methyl 1-[(4-methoxyphenyl)methyl]piperidine-3-carboxylate;hydrochloride
CID 14181476
1-[(4-bromophenyl)methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 43920252
N-(2,5-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43920049
1-[(4-bromophenyl)methyl]-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide
CID 43921527
(3R)-1-[(4-fluorophenyl)methyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 100736674
1-[(3-bromophenyl)methyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 43920046
1-[(4-methoxyphenyl)methyl]-N-(3-pyrazol-1-ylphenyl)piperidine-3-carboxamide
CID 24819389
N-(3-bromophenyl)-1-[(4-bromophenyl)methyl]piperidine-3-carboxamide
CID 43919496
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
1-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]butan-1-one
CID 59730198
1-[(3,4-dichlorophenyl)methyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 43920044
N-(4-bromophenyl)-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 43919529

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)-1-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (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) is (3S)-N-(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)-1-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)-1-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)-1-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide is COc1ccc(CN2CCC[C@H](C(=O)Nc3nc4c(I)c[nH]c(=O)c4c4cc(Br)ccc34)C2)cc1.
What is the InChIKey of (3S)-N-(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)-1-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is GVTNRKUSNUEZAP-INIZCTEOSA-N. The full InChI is InChI=1S/C26H24BrIN4O3/c1-35-18-7-4-15(5-8-18)13-32-10-2-3-16(14-32)25(33)31-24-19-9-6-17(27)11-20(19)22-23(30-24)21(28)12-29-26(22)34/h4-9,11-12,16H,2-3,10,13-14H2,1H3,(H,29,34)(H,30,31,33)/t16-/m0/s1.
What are the key properties of (3S)-N-(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)-1-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide?
(3S)-N-(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)-1-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 647.31 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)-1-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 67416562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).