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

C21H21BrN4O2 — CID 59375592

IUPAC9-bromo-4-[(3S)-3-hydroxybut-1-ynyl]-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
SMILESC[C@H](O)C#Cc1c[nH]c(=O)c2c1nc(N[C@H]1CCCNC1)c1ccc(Br)cc12
InChIInChI=1S/C21H21BrN4O2/c1-12(27)4-5-13-10-24-21(28)18-17-9-14(22)6-7-16(17)20(26-19(13)18)25-15-3-2-8-23-11-15/h6-7,9-10,12,15,23,27H,2-3,8,11H2,1H3,(H,24,28)(H,25,26)/t12-,15-/m0/s1
InChIKeyVUNPHHKSNGHCLO-WFASDCNBSA-N
MW441.33 g/mol
LogP2.73
Rot. Bonds2

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

9-bromo-4-[(3S)-3-hydroxybut-1-ynyl]-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 59375592) has the molecular formula C21H21BrN4O2 and a molecular weight of 441.33 g/mol. Its IUPAC name is 9-bromo-4-[(3S)-3-hydroxybut-1-ynyl]-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

Compound Name9-bromo-4-[(3S)-3-hydroxybut-1-ynyl]-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
PubChem CID59375592
Molecular FormulaC21H21BrN4O2
Molecular Weight441.33 g/mol
Exact Mass440.08
IUPAC Name9-bromo-4-[(3S)-3-hydroxybut-1-ynyl]-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
SMILESC[C@H](O)C#Cc1c[nH]c(=O)c2c1nc(N[C@H]1CCCNC1)c1ccc(Br)cc12
InChIInChI=1S/C21H21BrN4O2/c1-12(27)4-5-13-10-24-21(28)18-17-9-14(22)6-7-16(17)20(26-19(13)18)25-15-3-2-8-23-11-15/h6-7,9-10,12,15,23,27H,2-3,8,11H2,1H3,(H,24,28)(H,25,26)/t12-,15-/m0/s1
InChIKeyVUNPHHKSNGHCLO-WFASDCNBSA-N
XLogP2.73
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-bromo-4-(2-cyclopropylethynyl)-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375413
9-bromo-6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375634
9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-[2-(2-methylphenyl)ethynyl]-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375663
(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-[cyclopropyl(hydroxy)methyl]-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375392
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
9-(1-methylpyrazol-4-yl)-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
CID 25097514
(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
3-[[(3R)-piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118251455
(3R)-N-(4-bromophenyl)piperidin-3-amine
CID 167150993
(5-bromo-1H-indol-3-yl)-piperidin-3-ylmethanol
CID 43152058
(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-piperidin-3-ylmethanol
CID 106884964

Frequently Asked Questions

What is the IUPAC name of 9-bromo-4-[(3S)-3-hydroxybut-1-ynyl]-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
The IUPAC name of 9-bromo-4-[(3S)-3-hydroxybut-1-ynyl]-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one (CID 59375592) is 9-bromo-4-[(3S)-3-hydroxybut-1-ynyl]-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one.
What is the SMILES notation for 9-bromo-4-[(3S)-3-hydroxybut-1-ynyl]-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
The canonical SMILES for 9-bromo-4-[(3S)-3-hydroxybut-1-ynyl]-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one is C[C@H](O)C#Cc1c[nH]c(=O)c2c1nc(N[C@H]1CCCNC1)c1ccc(Br)cc12.
What is the InChIKey of 9-bromo-4-[(3S)-3-hydroxybut-1-ynyl]-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
The InChIKey is VUNPHHKSNGHCLO-WFASDCNBSA-N. The full InChI is InChI=1S/C21H21BrN4O2/c1-12(27)4-5-13-10-24-21(28)18-17-9-14(22)6-7-16(17)20(26-19(13)18)25-15-3-2-8-23-11-15/h6-7,9-10,12,15,23,27H,2-3,8,11H2,1H3,(H,24,28)(H,25,26)/t12-,15-/m0/s1.
What are the key properties of 9-bromo-4-[(3S)-3-hydroxybut-1-ynyl]-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
9-bromo-4-[(3S)-3-hydroxybut-1-ynyl]-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 441.33 g/mol, XLogP of 2.73, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-4-[(3S)-3-hydroxybut-1-ynyl]-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 59375592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).