N-[(1S,2S)-2-hydroxycyclohexyl]-8-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide

C25H28N4O4 — CID 134312590

IUPACN-[(1S,2S)-2-hydroxycyclohexyl]-8-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide
SMILESCn1cc(-c2ccc(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)nc4c3OCCO4)cc2)cn1
InChIInChI=1S/C25H28N4O4/c1-29-15-19(14-26-29)17-8-6-16(7-9-17)12-18-13-21(28-25-23(18)32-10-11-33-25)24(31)27-20-4-2-3-5-22(20)30/h6-9,13-15,20,22,30H,2-5,10-12H2,1H3,(H,27,31)/t20-,22-/m0/s1
InChIKeyFKUBQXRZINZOCN-UNMCSNQZSA-N
MW448.52 g/mol
LogP2.88
Rot. Bonds5

About N-[(1S,2S)-2-hydroxycyclohexyl]-8-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide

N-[(1S,2S)-2-hydroxycyclohexyl]-8-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide (PubChem CID 134312590) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-[(1S,2S)-2-hydroxycyclohexyl]-8-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-hydroxycyclohexyl]-8-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide
PubChem CID134312590
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC NameN-[(1S,2S)-2-hydroxycyclohexyl]-8-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide
SMILESCn1cc(-c2ccc(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)nc4c3OCCO4)cc2)cn1
InChIInChI=1S/C25H28N4O4/c1-29-15-19(14-26-29)17-8-6-16(7-9-17)12-18-13-21(28-25-23(18)32-10-11-33-25)24(31)27-20-4-2-3-5-22(20)30/h6-9,13-15,20,22,30H,2-5,10-12H2,1H3,(H,27,31)/t20-,22-/m0/s1
InChIKeyFKUBQXRZINZOCN-UNMCSNQZSA-N
XLogP2.88
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1S,2S)-2-hydroxycyclohexyl]-8-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide with MolForge

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Related Compounds

N-cyclohexyl-8-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide
CID 134312591
N-[(1S,2S)-2-hydroxycyclohexyl]-5,6-dimethyl-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyridine-2-carboxamide
CID 129017580
N-(2-hydroxycyclohexyl)-4-methyl-8-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carboxamide
CID 134312524
8-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carboxamide
CID 142751744
N-cyclohexyl-1-methyl-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 142297464
N-[(1R,2R)-2-hydroxycyclohexyl]-3,7-dimethyl-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzimidazole-4-carboxamide
CID 155133238
N-[(1S,2S)-2-hydroxycyclohexyl]-3,7-dimethyl-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzimidazole-4-carboxamide
CID 155125003
N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]thieno[2,3-b]pyridine-6-carboxamide
CID 150560056
N-(2-hydroxycyclopentyl)-5-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-2-carboxamide
CID 146624273
N-cyclohexyl-8-[(2-fluoro-4-pyridinyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide
CID 134312560
7-[(4-fluorophenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methylpyrrolo[3,2-b]pyridine-5-carboxamide
CID 134312578
N-[(3R,4S)-3-hydroxyoxan-4-yl]-6-(1-methylpyrazol-4-yl)-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-2-carboxamide
CID 147196532

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-8-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide?
The IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-8-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide (CID 134312590) is N-[(1S,2S)-2-hydroxycyclohexyl]-8-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-hydroxycyclohexyl]-8-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-hydroxycyclohexyl]-8-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide is Cn1cc(-c2ccc(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)nc4c3OCCO4)cc2)cn1.
What is the InChIKey of N-[(1S,2S)-2-hydroxycyclohexyl]-8-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide?
The InChIKey is FKUBQXRZINZOCN-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-29-15-19(14-26-29)17-8-6-16(7-9-17)12-18-13-21(28-25-23(18)32-10-11-33-25)24(31)27-20-4-2-3-5-22(20)30/h6-9,13-15,20,22,30H,2-5,10-12H2,1H3,(H,27,31)/t20-,22-/m0/s1.
What are the key properties of N-[(1S,2S)-2-hydroxycyclohexyl]-8-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide?
N-[(1S,2S)-2-hydroxycyclohexyl]-8-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide has a molecular weight of 448.52 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-hydroxycyclohexyl]-8-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 134312590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).