methyl 4-[[(4S)-4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate

C20H19N5O3 — CID 39377567

IUPACmethyl 4-[[(4S)-4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCc3[nH]cnc3[C@@H]2c2ccccn2)cc1
InChIInChI=1S/C20H19N5O3/c1-28-19(26)13-5-7-14(8-6-13)24-20(27)25-11-9-15-17(23-12-22-15)18(25)16-4-2-3-10-21-16/h2-8,10,12,18H,9,11H2,1H3,(H,22,23)(H,24,27)/t18-/m0/s1
InChIKeyKGFHJWXSSKAWHF-SFHVURJKSA-N
MW377.40 g/mol
LogP2.77
Rot. Bonds3

About methyl 4-[[(4S)-4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate

methyl 4-[[(4S)-4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate (PubChem CID 39377567) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is methyl 4-[[(4S)-4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4S)-4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
PubChem CID39377567
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Namemethyl 4-[[(4S)-4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCc3[nH]cnc3[C@@H]2c2ccccn2)cc1
InChIInChI=1S/C20H19N5O3/c1-28-19(26)13-5-7-14(8-6-13)24-20(27)25-11-9-15-17(23-12-22-15)18(25)16-4-2-3-10-21-16/h2-8,10,12,18H,9,11H2,1H3,(H,22,23)(H,24,27)/t18-/m0/s1
InChIKeyKGFHJWXSSKAWHF-SFHVURJKSA-N
XLogP2.77
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(4S)-4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4S)-4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[(4S)-4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate (CID 39377567) is methyl 4-[[(4S)-4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(4S)-4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(4S)-4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)N2CCc3[nH]cnc3[C@@H]2c2ccccn2)cc1.
What is the InChIKey of methyl 4-[[(4S)-4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
The InChIKey is KGFHJWXSSKAWHF-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-28-19(26)13-5-7-14(8-6-13)24-20(27)25-11-9-15-17(23-12-22-15)18(25)16-4-2-3-10-21-16/h2-8,10,12,18H,9,11H2,1H3,(H,22,23)(H,24,27)/t18-/m0/s1.
What are the key properties of methyl 4-[[(4S)-4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
methyl 4-[[(4S)-4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate has a molecular weight of 377.40 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4S)-4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 39377567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).