1-[(2S)-2-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-1-yl]-3-methoxypropan-1-one

C22H25N7O2 — CID 169316681

IUPAC1-[(2S)-2-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCC[C@H]1Cc1nc2c([nH]1)c(N)nc1cc(-c3ccn[nH]3)ccc12
InChIInChI=1S/C22H25N7O2/c1-31-10-7-19(30)29-9-2-3-14(29)12-18-26-20-15-5-4-13(16-6-8-24-28-16)11-17(15)25-22(23)21(20)27-18/h4-6,8,11,14H,2-3,7,9-10,12H2,1H3,(H2,23,25)(H,24,28)(H,26,27)/t14-/m0/s1
InChIKeyRMIMWNRFMDSTEU-AWEZNQCLSA-N
MW419.49 g/mol
LogP2.65
Rot. Bonds6

About 1-[(2S)-2-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-1-yl]-3-methoxypropan-1-one

1-[(2S)-2-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-1-yl]-3-methoxypropan-1-one (PubChem CID 169316681) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 1-[(2S)-2-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-1-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-1-yl]-3-methoxypropan-1-one
PubChem CID169316681
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name1-[(2S)-2-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCC[C@H]1Cc1nc2c([nH]1)c(N)nc1cc(-c3ccn[nH]3)ccc12
InChIInChI=1S/C22H25N7O2/c1-31-10-7-19(30)29-9-2-3-14(29)12-18-26-20-15-5-4-13(16-6-8-24-28-16)11-17(15)25-22(23)21(20)27-18/h4-6,8,11,14H,2-3,7,9-10,12H2,1H3,(H2,23,25)(H,24,28)(H,26,27)/t14-/m0/s1
InChIKeyRMIMWNRFMDSTEU-AWEZNQCLSA-N
XLogP2.65
TPSA125.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-1-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[(2S)-2-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-1-yl]-3-methoxypropan-1-one (CID 169316681) is 1-[(2S)-2-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-1-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[(2S)-2-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-1-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[(2S)-2-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-1-yl]-3-methoxypropan-1-one is COCCC(=O)N1CCC[C@H]1Cc1nc2c([nH]1)c(N)nc1cc(-c3ccn[nH]3)ccc12.
What is the InChIKey of 1-[(2S)-2-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-1-yl]-3-methoxypropan-1-one?
The InChIKey is RMIMWNRFMDSTEU-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-31-10-7-19(30)29-9-2-3-14(29)12-18-26-20-15-5-4-13(16-6-8-24-28-16)11-17(15)25-22(23)21(20)27-18/h4-6,8,11,14H,2-3,7,9-10,12H2,1H3,(H2,23,25)(H,24,28)(H,26,27)/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-1-yl]-3-methoxypropan-1-one?
1-[(2S)-2-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-1-yl]-3-methoxypropan-1-one has a molecular weight of 419.49 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 169316681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).