[3-amino-2-[[(3R)-1-(1-aminoisoquinoline-4-carbonyl)piperidin-3-yl]amino]-5-bromophenyl]-piperazin-1-ylmethanone

C26H30BrN7O2 — CID 175626551

IUPAC[3-amino-2-[[(3R)-1-(1-aminoisoquinoline-4-carbonyl)piperidin-3-yl]amino]-5-bromophenyl]-piperazin-1-ylmethanone
SMILESNc1cc(Br)cc(C(=O)N2CCNCC2)c1N[C@@H]1CCCN(C(=O)c2cnc(N)c3ccccc23)C1
InChIInChI=1S/C26H30BrN7O2/c27-16-12-20(25(35)33-10-7-30-8-11-33)23(22(28)13-16)32-17-4-3-9-34(15-17)26(36)21-14-31-24(29)19-6-2-1-5-18(19)21/h1-2,5-6,12-14,17,30,32H,3-4,7-11,15,28H2,(H2,29,31)/t17-/m1/s1
InChIKeyIGJKVNPPDUYKSJ-QGZVFWFLSA-N
MW552.48 g/mol
LogP2.92
Rot. Bonds4

About [3-amino-2-[[(3R)-1-(1-aminoisoquinoline-4-carbonyl)piperidin-3-yl]amino]-5-bromophenyl]-piperazin-1-ylmethanone

[3-amino-2-[[(3R)-1-(1-aminoisoquinoline-4-carbonyl)piperidin-3-yl]amino]-5-bromophenyl]-piperazin-1-ylmethanone (PubChem CID 175626551) has the molecular formula C26H30BrN7O2 and a molecular weight of 552.48 g/mol. Its IUPAC name is [3-amino-2-[[(3R)-1-(1-aminoisoquinoline-4-carbonyl)piperidin-3-yl]amino]-5-bromophenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[3-amino-2-[[(3R)-1-(1-aminoisoquinoline-4-carbonyl)piperidin-3-yl]amino]-5-bromophenyl]-piperazin-1-ylmethanone
PubChem CID175626551
Molecular FormulaC26H30BrN7O2
Molecular Weight552.48 g/mol
Exact Mass551.16
IUPAC Name[3-amino-2-[[(3R)-1-(1-aminoisoquinoline-4-carbonyl)piperidin-3-yl]amino]-5-bromophenyl]-piperazin-1-ylmethanone
SMILESNc1cc(Br)cc(C(=O)N2CCNCC2)c1N[C@@H]1CCCN(C(=O)c2cnc(N)c3ccccc23)C1
InChIInChI=1S/C26H30BrN7O2/c27-16-12-20(25(35)33-10-7-30-8-11-33)23(22(28)13-16)32-17-4-3-9-34(15-17)26(36)21-14-31-24(29)19-6-2-1-5-18(19)21/h1-2,5-6,12-14,17,30,32H,3-4,7-11,15,28H2,(H2,29,31)/t17-/m1/s1
InChIKeyIGJKVNPPDUYKSJ-QGZVFWFLSA-N
XLogP2.92
TPSA129.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.48
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(3R)-3-[4-bromo-2-[hydroxy(methyl)amino]-6-(piperidine-1-carbonyl)anilino]piperidine-1-carbonyl]pyridine-3-carbonitrile
CID 175635609
1-[(3R)-3-[2-amino-4-bromo-6-[(2S)-2-(chloromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-2-[[(E)-2-(methylamino)prop-1-enyl]iminomethyl]prop-2-en-1-one
CID 175636421
[5-bromo-3-nitro-2-[[(3R)-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)piperidin-3-yl]amino]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
CID 176621526
(1-aminoisoquinolin-4-yl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 106770126
[5-bromo-2-[[(3R)-1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-piperidin-1-ylmethanone
CID 176621350
[5-bromo-3-(methylamino)-2-[[(3R)-piperidin-3-yl]amino]phenyl]-piperidin-1-ylmethanone
CID 175631376
(5-bromo-2-chlorophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535972
[5-bromo-2-[[(3R)-1-(5-bromo-2-fluoropyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone
CID 175680639
N-[[(2R)-2-[2-amino-4-bromo-6-(morpholine-4-carbonyl)anilino]cyclohexyl]methyl]-2-oxo-1H-quinoline-4-carboxamide
CID 175628367
(1-chloroisoquinolin-4-yl)-(3-methylpiperidin-1-yl)methanone
CID 106765847
[(3R)-3-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]piperidin-1-yl]-(5-chloro-3-pyridinyl)methanone
CID 176621423
[(3R)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 176621297

Frequently Asked Questions

What is the IUPAC name of [3-amino-2-[[(3R)-1-(1-aminoisoquinoline-4-carbonyl)piperidin-3-yl]amino]-5-bromophenyl]-piperazin-1-ylmethanone?
The IUPAC name of [3-amino-2-[[(3R)-1-(1-aminoisoquinoline-4-carbonyl)piperidin-3-yl]amino]-5-bromophenyl]-piperazin-1-ylmethanone (CID 175626551) is [3-amino-2-[[(3R)-1-(1-aminoisoquinoline-4-carbonyl)piperidin-3-yl]amino]-5-bromophenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [3-amino-2-[[(3R)-1-(1-aminoisoquinoline-4-carbonyl)piperidin-3-yl]amino]-5-bromophenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [3-amino-2-[[(3R)-1-(1-aminoisoquinoline-4-carbonyl)piperidin-3-yl]amino]-5-bromophenyl]-piperazin-1-ylmethanone is Nc1cc(Br)cc(C(=O)N2CCNCC2)c1N[C@@H]1CCCN(C(=O)c2cnc(N)c3ccccc23)C1.
What is the InChIKey of [3-amino-2-[[(3R)-1-(1-aminoisoquinoline-4-carbonyl)piperidin-3-yl]amino]-5-bromophenyl]-piperazin-1-ylmethanone?
The InChIKey is IGJKVNPPDUYKSJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H30BrN7O2/c27-16-12-20(25(35)33-10-7-30-8-11-33)23(22(28)13-16)32-17-4-3-9-34(15-17)26(36)21-14-31-24(29)19-6-2-1-5-18(19)21/h1-2,5-6,12-14,17,30,32H,3-4,7-11,15,28H2,(H2,29,31)/t17-/m1/s1.
What are the key properties of [3-amino-2-[[(3R)-1-(1-aminoisoquinoline-4-carbonyl)piperidin-3-yl]amino]-5-bromophenyl]-piperazin-1-ylmethanone?
[3-amino-2-[[(3R)-1-(1-aminoisoquinoline-4-carbonyl)piperidin-3-yl]amino]-5-bromophenyl]-piperazin-1-ylmethanone has a molecular weight of 552.48 g/mol, XLogP of 2.92, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-[[(3R)-1-(1-aminoisoquinoline-4-carbonyl)piperidin-3-yl]amino]-5-bromophenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 175626551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).