(4S)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

C16H16N6O2 — CID 95862076

IUPAC(4S)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide
SMILESO=C(NCc1n[nH]c(=O)c2ccccc12)[C@H]1NCCc2[nH]cnc21
InChIInChI=1S/C16H16N6O2/c23-15-10-4-2-1-3-9(10)12(21-22-15)7-18-16(24)14-13-11(5-6-17-14)19-8-20-13/h1-4,8,14,17H,5-7H2,(H,18,24)(H,19,20)(H,22,23)/t14-/m0/s1
InChIKeyZYWZIEITTPYIPS-AWEZNQCLSA-N
MW324.34 g/mol
LogP0.15
Rot. Bonds3

About (4S)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

(4S)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide (PubChem CID 95862076) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is (4S)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide
PubChem CID95862076
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name(4S)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide
SMILESO=C(NCc1n[nH]c(=O)c2ccccc12)[C@H]1NCCc2[nH]cnc21
InChIInChI=1S/C16H16N6O2/c23-15-10-4-2-1-3-9(10)12(21-22-15)7-18-16(24)14-13-11(5-6-17-14)19-8-20-13/h1-4,8,14,17H,5-7H2,(H,18,24)(H,19,20)(H,22,23)/t14-/m0/s1
InChIKeyZYWZIEITTPYIPS-AWEZNQCLSA-N
XLogP0.15
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-oxo-3H-phthalazin-1-yl)methyl]cyclopropanecarboxamide
CID 6852112
(4S)-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide
CID 95885150
1-cyclopentyl-3-[(4-oxo-3H-phthalazin-1-yl)methyl]urea
CID 110749123
(2S)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]oxolane-2-carboxamide
CID 7626363
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide
CID 70781629
(4R)-N-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide
CID 125439427
N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide
CID 70769656
2-(4-chlorophenoxy)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide
CID 7626394
(4R)-N-(3-cyclohexyloxypropyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide
CID 95868430
2-(2-methylphenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide
CID 110734350
(2R)-2-chloro-N-[(4-oxo-3H-phthalazin-1-yl)methyl]propanamide
CID 7626374
2-chloro-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
CID 7185897

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide?
The IUPAC name of (4S)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide (CID 95862076) is (4S)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide.
What is the SMILES notation for (4S)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide?
The canonical SMILES for (4S)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide is O=C(NCc1n[nH]c(=O)c2ccccc12)[C@H]1NCCc2[nH]cnc21.
What is the InChIKey of (4S)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide?
The InChIKey is ZYWZIEITTPYIPS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16N6O2/c23-15-10-4-2-1-3-9(10)12(21-22-15)7-18-16(24)14-13-11(5-6-17-14)19-8-20-13/h1-4,8,14,17H,5-7H2,(H,18,24)(H,19,20)(H,22,23)/t14-/m0/s1.
What are the key properties of (4S)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide?
(4S)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide has a molecular weight of 324.34 g/mol, XLogP of 0.15, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide is sourced from PubChem (CID 95862076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).