methyl 4-methyl-3-[[(4S)-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate

C21H21N5O3 — CID 51975006

IUPACmethyl 4-methyl-3-[[(4S)-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)N2CCc3[nH]cnc3[C@@H]2c2ccncc2)c1
InChIInChI=1S/C21H21N5O3/c1-13-3-4-15(20(27)29-2)11-17(13)25-21(28)26-10-7-16-18(24-12-23-16)19(26)14-5-8-22-9-6-14/h3-6,8-9,11-12,19H,7,10H2,1-2H3,(H,23,24)(H,25,28)/t19-/m0/s1
InChIKeyUVWFTDWPPKJTJJ-IBGZPJMESA-N
MW391.43 g/mol
LogP3.08
Rot. Bonds3

About methyl 4-methyl-3-[[(4S)-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate

methyl 4-methyl-3-[[(4S)-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate (PubChem CID 51975006) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is methyl 4-methyl-3-[[(4S)-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[(4S)-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
PubChem CID51975006
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Namemethyl 4-methyl-3-[[(4S)-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)N2CCc3[nH]cnc3[C@@H]2c2ccncc2)c1
InChIInChI=1S/C21H21N5O3/c1-13-3-4-15(20(27)29-2)11-17(13)25-21(28)26-10-7-16-18(24-12-23-16)19(26)14-5-8-22-9-6-14/h3-6,8-9,11-12,19H,7,10H2,1-2H3,(H,23,24)(H,25,28)/t19-/m0/s1
InChIKeyUVWFTDWPPKJTJJ-IBGZPJMESA-N
XLogP3.08
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-methyl-3-[[(4S)-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[(4S)-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 39378080
N-propan-2-yl-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxamide
CID 21330714
methyl 4-[[(4R)-4-(3,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 29147620
N-(4-ethoxyphenyl)-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxamide
CID 53145387
methyl 3-[[(4R)-4-(3,4-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 39377932
N-(2,6-difluorophenyl)-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxamide
CID 53145388
methyl 3-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 29147324
methyl 4-[[(4R)-4-(3-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 29130773
methyl 2-[[4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 42648805
methyl 3-[[4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 42650925
methyl 4-[[(4S)-4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 39377567
methyl 3-[[4-(2,3-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 42648788

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[(4S)-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[(4S)-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate (CID 51975006) is methyl 4-methyl-3-[[(4S)-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[(4S)-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[(4S)-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)N2CCc3[nH]cnc3[C@@H]2c2ccncc2)c1.
What is the InChIKey of methyl 4-methyl-3-[[(4S)-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
The InChIKey is UVWFTDWPPKJTJJ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N5O3/c1-13-3-4-15(20(27)29-2)11-17(13)25-21(28)26-10-7-16-18(24-12-23-16)19(26)14-5-8-22-9-6-14/h3-6,8-9,11-12,19H,7,10H2,1-2H3,(H,23,24)(H,25,28)/t19-/m0/s1.
What are the key properties of methyl 4-methyl-3-[[(4S)-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
methyl 4-methyl-3-[[(4S)-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate has a molecular weight of 391.43 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[(4S)-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 51975006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).