[5-bromo-2-[[1-(7-methylisoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-piperazin-1-ylmethanone

C26H27BrN6O4 — CID 175632259

IUPAC[5-bromo-2-[[1-(7-methylisoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-piperazin-1-ylmethanone
SMILESCc1ccc2c(C(=O)N3CCC(Nc4c(C(=O)N5CCNCC5)cc(Br)cc4[N+](=O)[O-])C3)cncc2c1
InChIInChI=1S/C26H27BrN6O4/c1-16-2-3-20-17(10-16)13-29-14-22(20)26(35)32-7-4-19(15-32)30-24-21(11-18(27)12-23(24)33(36)37)25(34)31-8-5-28-6-9-31/h2-3,10-14,19,28,30H,4-9,15H2,1H3
InChIKeyNGNSXHJPCTUPMK-UHFFFAOYSA-N
MW567.44 g/mol
LogP3.59
Rot. Bonds5

About [5-bromo-2-[[1-(7-methylisoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-piperazin-1-ylmethanone

[5-bromo-2-[[1-(7-methylisoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-piperazin-1-ylmethanone (PubChem CID 175632259) has the molecular formula C26H27BrN6O4 and a molecular weight of 567.44 g/mol. Its IUPAC name is [5-bromo-2-[[1-(7-methylisoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[5-bromo-2-[[1-(7-methylisoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-piperazin-1-ylmethanone
PubChem CID175632259
Molecular FormulaC26H27BrN6O4
Molecular Weight567.44 g/mol
Exact Mass566.13
IUPAC Name[5-bromo-2-[[1-(7-methylisoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-piperazin-1-ylmethanone
SMILESCc1ccc2c(C(=O)N3CCC(Nc4c(C(=O)N5CCNCC5)cc(Br)cc4[N+](=O)[O-])C3)cncc2c1
InChIInChI=1S/C26H27BrN6O4/c1-16-2-3-20-17(10-16)13-29-14-22(20)26(35)32-7-4-19(15-32)30-24-21(11-18(27)12-23(24)33(36)37)25(34)31-8-5-28-6-9-31/h2-3,10-14,19,28,30H,4-9,15H2,1H3
InChIKeyNGNSXHJPCTUPMK-UHFFFAOYSA-N
XLogP3.59
TPSA120.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.44
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [5-bromo-2-[[1-(7-methylisoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-piperazin-1-ylmethanone with MolForge

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Related Compounds

[5-bromo-2-[[(3R)-1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-piperidin-1-ylmethanone
CID 176621350
[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
[(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
[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
[(3R)-3-[4-bromo-2-(2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 175680853
[(3R)-3-[4-bromo-2-nitro-6-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 175680804
[3-amino-2-[[(3R)-1-(1-aminoisoquinoline-4-carbonyl)piperidin-3-yl]amino]-5-bromophenyl]-piperazin-1-ylmethanone
CID 175626551
[(3R)-3-[4-bromo-2-nitro-6-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 175680805
[(3R)-3-[4-bromo-2-[(2R,6S)-2-methyl-6-(trifluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 176621396
4-[(3R)-3-[4-bromo-2-(4-morpholin-4-ylpiperidine-1-carbonyl)-6-nitroanilino]piperidine-1-carbonyl]-1H-quinolin-2-one
CID 175680662
[(3R)-3-[4-bromo-2-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 175680873

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-[[1-(7-methylisoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-piperazin-1-ylmethanone?
The IUPAC name of [5-bromo-2-[[1-(7-methylisoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-piperazin-1-ylmethanone (CID 175632259) is [5-bromo-2-[[1-(7-methylisoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [5-bromo-2-[[1-(7-methylisoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [5-bromo-2-[[1-(7-methylisoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-piperazin-1-ylmethanone is Cc1ccc2c(C(=O)N3CCC(Nc4c(C(=O)N5CCNCC5)cc(Br)cc4[N+](=O)[O-])C3)cncc2c1.
What is the InChIKey of [5-bromo-2-[[1-(7-methylisoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-piperazin-1-ylmethanone?
The InChIKey is NGNSXHJPCTUPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN6O4/c1-16-2-3-20-17(10-16)13-29-14-22(20)26(35)32-7-4-19(15-32)30-24-21(11-18(27)12-23(24)33(36)37)25(34)31-8-5-28-6-9-31/h2-3,10-14,19,28,30H,4-9,15H2,1H3.
What are the key properties of [5-bromo-2-[[1-(7-methylisoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-piperazin-1-ylmethanone?
[5-bromo-2-[[1-(7-methylisoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-piperazin-1-ylmethanone has a molecular weight of 567.44 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-[[1-(7-methylisoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 175632259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).