methyl (7S)-7-methyl-3-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C27H33N5O5 — CID 153256651

IUPACmethyl (7S)-7-methyl-3-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CC(=O)NCC3(C)COC3)c2CC[C@@H]1C
InChIInChI=1S/C27H33N5O5/c1-18-7-8-19-20(32(18)26(35)36-3)9-10-21-25(19)29-22(11-13-30-12-5-4-6-24(30)34)31(21)14-23(33)28-15-27(2)16-37-17-27/h4-6,9-10,12,18H,7-8,11,13-17H2,1-3H3,(H,28,33)/t18-/m0/s1
InChIKeyWUJZDMOAJFEIIN-SFHVURJKSA-N
MW507.59 g/mol
LogP2.50
Rot. Bonds7

About methyl (7S)-7-methyl-3-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-7-methyl-3-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 153256651) has the molecular formula C27H33N5O5 and a molecular weight of 507.59 g/mol. Its IUPAC name is methyl (7S)-7-methyl-3-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-7-methyl-3-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID153256651
Molecular FormulaC27H33N5O5
Molecular Weight507.59 g/mol
Exact Mass507.25
IUPAC Namemethyl (7S)-7-methyl-3-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CC(=O)NCC3(C)COC3)c2CC[C@@H]1C
InChIInChI=1S/C27H33N5O5/c1-18-7-8-19-20(32(18)26(35)36-3)9-10-21-25(19)29-22(11-13-30-12-5-4-6-24(30)34)31(21)14-23(33)28-15-27(2)16-37-17-27/h4-6,9-10,12,18H,7-8,11,13-17H2,1-3H3,(H,28,33)/t18-/m0/s1
InChIKeyWUJZDMOAJFEIIN-SFHVURJKSA-N
XLogP2.50
TPSA107.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (7S)-7-methyl-3-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (7S)-7-methyl-3-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The IUPAC name of methyl (7S)-7-methyl-3-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 153256651) is methyl (7S)-7-methyl-3-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.
What is the SMILES notation for methyl (7S)-7-methyl-3-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The canonical SMILES for methyl (7S)-7-methyl-3-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CC(=O)NCC3(C)COC3)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-7-methyl-3-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is WUJZDMOAJFEIIN-SFHVURJKSA-N. The full InChI is InChI=1S/C27H33N5O5/c1-18-7-8-19-20(32(18)26(35)36-3)9-10-21-25(19)29-22(11-13-30-12-5-4-6-24(30)34)31(21)14-23(33)28-15-27(2)16-37-17-27/h4-6,9-10,12,18H,7-8,11,13-17H2,1-3H3,(H,28,33)/t18-/m0/s1.
What are the key properties of methyl (7S)-7-methyl-3-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-7-methyl-3-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 507.59 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-7-methyl-3-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 153256651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).