N-methyl-9-(1H-pyrazol-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-5,6-dihydro-[1]benzoxepino[4,5-b]pyridin-3-amine

C26H33N5O — CID 156844699

IUPACN-methyl-9-(1H-pyrazol-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-5,6-dihydro-[1]benzoxepino[4,5-b]pyridin-3-amine
SMILESCN(c1ccc2c(n1)CCOc1cc(-c3cn[nH]c3)ccc1-2)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C26H33N5O/c1-25(2)13-19(14-26(3,4)30-25)31(5)24-9-8-20-21-7-6-17(18-15-27-28-16-18)12-23(21)32-11-10-22(20)29-24/h6-9,12,15-16,19,30H,10-11,13-14H2,1-5H3,(H,27,28)
InChIKeyQYTYIKBOHJBBKQ-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.82
Rot. Bonds3

About N-methyl-9-(1H-pyrazol-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-5,6-dihydro-[1]benzoxepino[4,5-b]pyridin-3-amine

N-methyl-9-(1H-pyrazol-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-5,6-dihydro-[1]benzoxepino[4,5-b]pyridin-3-amine (PubChem CID 156844699) has the molecular formula C26H33N5O and a molecular weight of 431.58 g/mol. Its IUPAC name is N-methyl-9-(1H-pyrazol-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-5,6-dihydro-[1]benzoxepino[4,5-b]pyridin-3-amine.

Molecular Properties

Compound NameN-methyl-9-(1H-pyrazol-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-5,6-dihydro-[1]benzoxepino[4,5-b]pyridin-3-amine
PubChem CID156844699
Molecular FormulaC26H33N5O
Molecular Weight431.58 g/mol
Exact Mass431.27
IUPAC NameN-methyl-9-(1H-pyrazol-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-5,6-dihydro-[1]benzoxepino[4,5-b]pyridin-3-amine
SMILESCN(c1ccc2c(n1)CCOc1cc(-c3cn[nH]c3)ccc1-2)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C26H33N5O/c1-25(2)13-19(14-26(3,4)30-25)31(5)24-9-8-20-21-7-6-17(18-15-27-28-16-18)12-23(21)32-11-10-22(20)29-24/h6-9,12,15-16,19,30H,10-11,13-14H2,1-5H3,(H,27,28)
InChIKeyQYTYIKBOHJBBKQ-UHFFFAOYSA-N
XLogP4.82
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-9-(1H-pyrazol-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-5,6-dihydro-[1]benzoxepino[4,5-b]pyridin-3-amine?
The IUPAC name of N-methyl-9-(1H-pyrazol-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-5,6-dihydro-[1]benzoxepino[4,5-b]pyridin-3-amine (CID 156844699) is N-methyl-9-(1H-pyrazol-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-5,6-dihydro-[1]benzoxepino[4,5-b]pyridin-3-amine.
What is the SMILES notation for N-methyl-9-(1H-pyrazol-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-5,6-dihydro-[1]benzoxepino[4,5-b]pyridin-3-amine?
The canonical SMILES for N-methyl-9-(1H-pyrazol-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-5,6-dihydro-[1]benzoxepino[4,5-b]pyridin-3-amine is CN(c1ccc2c(n1)CCOc1cc(-c3cn[nH]c3)ccc1-2)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of N-methyl-9-(1H-pyrazol-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-5,6-dihydro-[1]benzoxepino[4,5-b]pyridin-3-amine?
The InChIKey is QYTYIKBOHJBBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O/c1-25(2)13-19(14-26(3,4)30-25)31(5)24-9-8-20-21-7-6-17(18-15-27-28-16-18)12-23(21)32-11-10-22(20)29-24/h6-9,12,15-16,19,30H,10-11,13-14H2,1-5H3,(H,27,28).
What are the key properties of N-methyl-9-(1H-pyrazol-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-5,6-dihydro-[1]benzoxepino[4,5-b]pyridin-3-amine?
N-methyl-9-(1H-pyrazol-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-5,6-dihydro-[1]benzoxepino[4,5-b]pyridin-3-amine has a molecular weight of 431.58 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-9-(1H-pyrazol-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-5,6-dihydro-[1]benzoxepino[4,5-b]pyridin-3-amine is sourced from PubChem (CID 156844699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).