6-[[4-[2-(azepan-1-yl)ethyl]piperazin-1-yl]-(3,4-dihydro-2H-chromen-7-yl)methyl]-3-ethyl-1H-quinolin-2-one

C33H44N4O2 — CID 58836855

IUPAC6-[[4-[2-(azepan-1-yl)ethyl]piperazin-1-yl]-(3,4-dihydro-2H-chromen-7-yl)methyl]-3-ethyl-1H-quinolin-2-one
SMILESCCc1cc2cc(C(c3ccc4c(c3)OCCC4)N3CCN(CCN4CCCCCC4)CC3)ccc2[nH]c1=O
InChIInChI=1S/C33H44N4O2/c1-2-25-22-29-23-27(11-12-30(29)34-33(25)38)32(28-10-9-26-8-7-21-39-31(26)24-28)37-19-17-36(18-20-37)16-15-35-13-5-3-4-6-14-35/h9-12,22-24,32H,2-8,13-21H2,1H3,(H,34,38)
InChIKeyOTCGAEXRNGIMRU-UHFFFAOYSA-N
MW528.74 g/mol
LogP5.00
Rot. Bonds7

About 6-[[4-[2-(azepan-1-yl)ethyl]piperazin-1-yl]-(3,4-dihydro-2H-chromen-7-yl)methyl]-3-ethyl-1H-quinolin-2-one

6-[[4-[2-(azepan-1-yl)ethyl]piperazin-1-yl]-(3,4-dihydro-2H-chromen-7-yl)methyl]-3-ethyl-1H-quinolin-2-one (PubChem CID 58836855) has the molecular formula C33H44N4O2 and a molecular weight of 528.74 g/mol. Its IUPAC name is 6-[[4-[2-(azepan-1-yl)ethyl]piperazin-1-yl]-(3,4-dihydro-2H-chromen-7-yl)methyl]-3-ethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[[4-[2-(azepan-1-yl)ethyl]piperazin-1-yl]-(3,4-dihydro-2H-chromen-7-yl)methyl]-3-ethyl-1H-quinolin-2-one
PubChem CID58836855
Molecular FormulaC33H44N4O2
Molecular Weight528.74 g/mol
Exact Mass528.35
IUPAC Name6-[[4-[2-(azepan-1-yl)ethyl]piperazin-1-yl]-(3,4-dihydro-2H-chromen-7-yl)methyl]-3-ethyl-1H-quinolin-2-one
SMILESCCc1cc2cc(C(c3ccc4c(c3)OCCC4)N3CCN(CCN4CCCCCC4)CC3)ccc2[nH]c1=O
InChIInChI=1S/C33H44N4O2/c1-2-25-22-29-23-27(11-12-30(29)34-33(25)38)32(28-10-9-26-8-7-21-39-31(26)24-28)37-19-17-36(18-20-37)16-15-35-13-5-3-4-6-14-35/h9-12,22-24,32H,2-8,13-21H2,1H3,(H,34,38)
InChIKeyOTCGAEXRNGIMRU-UHFFFAOYSA-N
XLogP5.00
TPSA51.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.74
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[[4-[2-(azepan-1-yl)ethyl]piperazin-1-yl]-(3,4-dihydro-2H-chromen-7-yl)methyl]-3-ethyl-1H-quinolin-2-one with MolForge

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Related Compounds

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1-(N-(7-(4-methylphenyl)-2,3-dihydro-1-benzoxepin-4-carbonyl)-4-aminobenzyl)-1-methylpiperidinium iodide
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CID 10746493
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CID 10462202
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N-(4-(7-methyl-2H-chromene-3-carboxamido)benzyl)-N,N-dimethyl-tetrahydro-2H-pyran-4-aminium
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6-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-piperidin-1-ylbutan-2-yl]-3-ethyl-1H-quinolin-2-one
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1-Methyl-1-{4-[(6-p-tolyl-2H-chromene-3-carbonyl)-amino]-benzyl}-piperidinium; iodide
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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-(azepan-1-yl)ethyl]piperazin-1-yl]-(3,4-dihydro-2H-chromen-7-yl)methyl]-3-ethyl-1H-quinolin-2-one?
The IUPAC name of 6-[[4-[2-(azepan-1-yl)ethyl]piperazin-1-yl]-(3,4-dihydro-2H-chromen-7-yl)methyl]-3-ethyl-1H-quinolin-2-one (CID 58836855) is 6-[[4-[2-(azepan-1-yl)ethyl]piperazin-1-yl]-(3,4-dihydro-2H-chromen-7-yl)methyl]-3-ethyl-1H-quinolin-2-one.
What is the SMILES notation for 6-[[4-[2-(azepan-1-yl)ethyl]piperazin-1-yl]-(3,4-dihydro-2H-chromen-7-yl)methyl]-3-ethyl-1H-quinolin-2-one?
The canonical SMILES for 6-[[4-[2-(azepan-1-yl)ethyl]piperazin-1-yl]-(3,4-dihydro-2H-chromen-7-yl)methyl]-3-ethyl-1H-quinolin-2-one is CCc1cc2cc(C(c3ccc4c(c3)OCCC4)N3CCN(CCN4CCCCCC4)CC3)ccc2[nH]c1=O.
What is the InChIKey of 6-[[4-[2-(azepan-1-yl)ethyl]piperazin-1-yl]-(3,4-dihydro-2H-chromen-7-yl)methyl]-3-ethyl-1H-quinolin-2-one?
The InChIKey is OTCGAEXRNGIMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O2/c1-2-25-22-29-23-27(11-12-30(29)34-33(25)38)32(28-10-9-26-8-7-21-39-31(26)24-28)37-19-17-36(18-20-37)16-15-35-13-5-3-4-6-14-35/h9-12,22-24,32H,2-8,13-21H2,1H3,(H,34,38).
What are the key properties of 6-[[4-[2-(azepan-1-yl)ethyl]piperazin-1-yl]-(3,4-dihydro-2H-chromen-7-yl)methyl]-3-ethyl-1H-quinolin-2-one?
6-[[4-[2-(azepan-1-yl)ethyl]piperazin-1-yl]-(3,4-dihydro-2H-chromen-7-yl)methyl]-3-ethyl-1H-quinolin-2-one has a molecular weight of 528.74 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[2-(azepan-1-yl)ethyl]piperazin-1-yl]-(3,4-dihydro-2H-chromen-7-yl)methyl]-3-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 58836855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).