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

C26H25BrIN5O2 — CID 67416287

IUPAC(3S)-N-(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)-1-[4-(dimethylamino)phenyl]piperidine-3-carboxamide
SMILESCN(C)c1ccc(N2CCC[C@H](C(=O)Nc3nc4c(I)c[nH]c(=O)c4c4cc(Br)ccc34)C2)cc1
InChIInChI=1S/C26H25BrIN5O2/c1-32(2)17-6-8-18(9-7-17)33-11-3-4-15(14-33)25(34)31-24-19-10-5-16(27)12-20(19)22-23(30-24)21(28)13-29-26(22)35/h5-10,12-13,15H,3-4,11,14H2,1-2H3,(H,29,35)(H,30,31,34)/t15-/m0/s1
InChIKeyGVYKGVQQHAJFTP-HNNXBMFYSA-N
MW646.33 g/mol
LogP5.36
Rot. Bonds4

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

(3S)-N-(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)-1-[4-(dimethylamino)phenyl]piperidine-3-carboxamide (PubChem CID 67416287) has the molecular formula C26H25BrIN5O2 and a molecular weight of 646.33 g/mol. Its IUPAC name is (3S)-N-(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)-1-[4-(dimethylamino)phenyl]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-(dimethylamino)phenyl]piperidine-3-carboxamide
PubChem CID67416287
Molecular FormulaC26H25BrIN5O2
Molecular Weight646.33 g/mol
Exact Mass645.02
IUPAC Name(3S)-N-(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)-1-[4-(dimethylamino)phenyl]piperidine-3-carboxamide
SMILESCN(C)c1ccc(N2CCC[C@H](C(=O)Nc3nc4c(I)c[nH]c(=O)c4c4cc(Br)ccc34)C2)cc1
InChIInChI=1S/C26H25BrIN5O2/c1-32(2)17-6-8-18(9-7-17)33-11-3-4-15(14-33)25(34)31-24-19-10-5-16(27)12-20(19)22-23(30-24)21(28)13-29-26(22)35/h5-10,12-13,15H,3-4,11,14H2,1-2H3,(H,29,35)(H,30,31,34)/t15-/m0/s1
InChIKeyGVYKGVQQHAJFTP-HNNXBMFYSA-N
XLogP5.36
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.33
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(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
(3S)-2-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-1-methylpiperidine-3-carboxylic acid
CID 67417121
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
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-5-(dimethylamino)phenyl]-1-[4-(dimethylamino)phenyl]piperidine-3-carboxamide
CID 171529833
9-bromo-4-[(3S)-3-hydroxybut-1-ynyl]-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375592
N-[4-(dimethylamino)phenyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90519788
9-bromo-4-[cyclopropyl(hydroxy)methyl]-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375392
(3R)-1-(6-bromoquinolin-2-yl)-N-methylpiperidine-3-carboxamide
CID 95775268
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)-1-(4-bromophenyl)-N-[4-(dimethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 7207517
(3S)-3-[[7-bromo-4-(ethylamino)quinolin-3-yl]carbamoyl]piperidine-1-carboxylic acid
CID 170313096
1-[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 21003304

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-(dimethylamino)phenyl]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-(dimethylamino)phenyl]piperidine-3-carboxamide (CID 67416287) is (3S)-N-(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)-1-[4-(dimethylamino)phenyl]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-(dimethylamino)phenyl]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-(dimethylamino)phenyl]piperidine-3-carboxamide is CN(C)c1ccc(N2CCC[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-(dimethylamino)phenyl]piperidine-3-carboxamide?
The InChIKey is GVYKGVQQHAJFTP-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H25BrIN5O2/c1-32(2)17-6-8-18(9-7-17)33-11-3-4-15(14-33)25(34)31-24-19-10-5-16(27)12-20(19)22-23(30-24)21(28)13-29-26(22)35/h5-10,12-13,15H,3-4,11,14H2,1-2H3,(H,29,35)(H,30,31,34)/t15-/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-(dimethylamino)phenyl]piperidine-3-carboxamide?
(3S)-N-(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)-1-[4-(dimethylamino)phenyl]piperidine-3-carboxamide has a molecular weight of 646.33 g/mol, XLogP of 5.36, 4 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-(dimethylamino)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 67416287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).