methyl (7S)-7-methyl-2-[1-(1-methylpyrazol-4-yl)propan-2-yl]-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C25H34N6O2 — CID 151559990

IUPACmethyl (7S)-7-methyl-2-[1-(1-methylpyrazol-4-yl)propan-2-yl]-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(C(C)Cc4cnn(C)c4)n3C3CCNCC3)c2CC[C@@H]1C
InChIInChI=1S/C25H34N6O2/c1-16(13-18-14-27-29(3)15-18)24-28-23-20-6-5-17(2)30(25(32)33-4)21(20)7-8-22(23)31(24)19-9-11-26-12-10-19/h7-8,14-17,19,26H,5-6,9-13H2,1-4H3/t16?,17-/m0/s1
InChIKeyQCGNORDXGNGFHK-DJNXLDHESA-N
MW450.59 g/mol
LogP3.95
Rot. Bonds4

About methyl (7S)-7-methyl-2-[1-(1-methylpyrazol-4-yl)propan-2-yl]-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-7-methyl-2-[1-(1-methylpyrazol-4-yl)propan-2-yl]-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 151559990) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is methyl (7S)-7-methyl-2-[1-(1-methylpyrazol-4-yl)propan-2-yl]-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-7-methyl-2-[1-(1-methylpyrazol-4-yl)propan-2-yl]-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID151559990
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC Namemethyl (7S)-7-methyl-2-[1-(1-methylpyrazol-4-yl)propan-2-yl]-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(C(C)Cc4cnn(C)c4)n3C3CCNCC3)c2CC[C@@H]1C
InChIInChI=1S/C25H34N6O2/c1-16(13-18-14-27-29(3)15-18)24-28-23-20-6-5-17(2)30(25(32)33-4)21(20)7-8-22(23)31(24)19-9-11-26-12-10-19/h7-8,14-17,19,26H,5-6,9-13H2,1-4H3/t16?,17-/m0/s1
InChIKeyQCGNORDXGNGFHK-DJNXLDHESA-N
XLogP3.95
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (7S)-7-methyl-2-[1-(1-methylpyrazol-4-yl)propan-2-yl]-3-piperidin-4-yl-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-2-[1-(1-methylpyrazol-4-yl)propan-2-yl]-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The IUPAC name of methyl (7S)-7-methyl-2-[1-(1-methylpyrazol-4-yl)propan-2-yl]-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 151559990) is methyl (7S)-7-methyl-2-[1-(1-methylpyrazol-4-yl)propan-2-yl]-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.
What is the SMILES notation for methyl (7S)-7-methyl-2-[1-(1-methylpyrazol-4-yl)propan-2-yl]-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The canonical SMILES for methyl (7S)-7-methyl-2-[1-(1-methylpyrazol-4-yl)propan-2-yl]-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(C(C)Cc4cnn(C)c4)n3C3CCNCC3)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-7-methyl-2-[1-(1-methylpyrazol-4-yl)propan-2-yl]-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is QCGNORDXGNGFHK-DJNXLDHESA-N. The full InChI is InChI=1S/C25H34N6O2/c1-16(13-18-14-27-29(3)15-18)24-28-23-20-6-5-17(2)30(25(32)33-4)21(20)7-8-22(23)31(24)19-9-11-26-12-10-19/h7-8,14-17,19,26H,5-6,9-13H2,1-4H3/t16?,17-/m0/s1.
What are the key properties of methyl (7S)-7-methyl-2-[1-(1-methylpyrazol-4-yl)propan-2-yl]-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-7-methyl-2-[1-(1-methylpyrazol-4-yl)propan-2-yl]-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 450.59 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-7-methyl-2-[1-(1-methylpyrazol-4-yl)propan-2-yl]-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 151559990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).