(7S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid

C27H33N5O3 — CID 138472388

IUPAC(7S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
SMILESCC(=O)N1CCN(CCn2c(Cc3ccccc3)nc3c4c(ccc32)N(C(=O)O)[C@@H](C)CC4)CC1
InChIInChI=1S/C27H33N5O3/c1-19-8-9-22-23(32(19)27(34)35)10-11-24-26(22)28-25(18-21-6-4-3-5-7-21)31(24)17-14-29-12-15-30(16-13-29)20(2)33/h3-7,10-11,19H,8-9,12-18H2,1-2H3,(H,34,35)/t19-/m0/s1
InChIKeyPRQBLUFNGGTCKA-IBGZPJMESA-N
MW475.59 g/mol
LogP3.61
Rot. Bonds5

About (7S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid

(7S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (PubChem CID 138472388) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is (7S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name(7S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
PubChem CID138472388
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name(7S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
SMILESCC(=O)N1CCN(CCn2c(Cc3ccccc3)nc3c4c(ccc32)N(C(=O)O)[C@@H](C)CC4)CC1
InChIInChI=1S/C27H33N5O3/c1-19-8-9-22-23(32(19)27(34)35)10-11-24-26(22)28-25(18-21-6-4-3-5-7-21)31(24)17-14-29-12-15-30(16-13-29)20(2)33/h3-7,10-11,19H,8-9,12-18H2,1-2H3,(H,34,35)/t19-/m0/s1
InChIKeyPRQBLUFNGGTCKA-IBGZPJMESA-N
XLogP3.61
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?
The IUPAC name of (7S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (CID 138472388) is (7S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.
What is the SMILES notation for (7S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?
The canonical SMILES for (7S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is CC(=O)N1CCN(CCn2c(Cc3ccccc3)nc3c4c(ccc32)N(C(=O)O)[C@@H](C)CC4)CC1.
What is the InChIKey of (7S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?
The InChIKey is PRQBLUFNGGTCKA-IBGZPJMESA-N. The full InChI is InChI=1S/C27H33N5O3/c1-19-8-9-22-23(32(19)27(34)35)10-11-24-26(22)28-25(18-21-6-4-3-5-7-21)31(24)17-14-29-12-15-30(16-13-29)20(2)33/h3-7,10-11,19H,8-9,12-18H2,1-2H3,(H,34,35)/t19-/m0/s1.
What are the key properties of (7S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?
(7S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid has a molecular weight of 475.59 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is sourced from PubChem (CID 138472388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).