3-[(4-methoxypiperidin-1-yl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1,2-benzoxazol-6-amine

C21H23N5O2 — CID 158510489

IUPAC3-[(4-methoxypiperidin-1-yl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1,2-benzoxazol-6-amine
SMILESCOC1CCN(Cc2noc3cc(NC4=NCc5cccnc54)ccc23)CC1
InChIInChI=1S/C21H23N5O2/c1-27-16-6-9-26(10-7-16)13-18-17-5-4-15(11-19(17)28-25-18)24-21-20-14(12-23-21)3-2-8-22-20/h2-5,8,11,16H,6-7,9-10,12-13H2,1H3,(H,23,24)
InChIKeyJNZBOZOAYVFIIG-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.21
Rot. Bonds4

About 3-[(4-methoxypiperidin-1-yl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1,2-benzoxazol-6-amine

3-[(4-methoxypiperidin-1-yl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1,2-benzoxazol-6-amine (PubChem CID 158510489) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 3-[(4-methoxypiperidin-1-yl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1,2-benzoxazol-6-amine.

Molecular Properties

Compound Name3-[(4-methoxypiperidin-1-yl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1,2-benzoxazol-6-amine
PubChem CID158510489
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name3-[(4-methoxypiperidin-1-yl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1,2-benzoxazol-6-amine
SMILESCOC1CCN(Cc2noc3cc(NC4=NCc5cccnc54)ccc23)CC1
InChIInChI=1S/C21H23N5O2/c1-27-16-6-9-26(10-7-16)13-18-17-5-4-15(11-19(17)28-25-18)24-21-20-14(12-23-21)3-2-8-22-20/h2-5,8,11,16H,6-7,9-10,12-13H2,1H3,(H,23,24)
InChIKeyJNZBOZOAYVFIIG-UHFFFAOYSA-N
XLogP3.21
TPSA75.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(4-methoxypiperidin-1-yl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1,2-benzoxazol-6-amine with MolForge

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Related Compounds

1-N-(cyclopentylmethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine
CID 158219698
1-N-methyl-1-N-(2-piperidin-1-ylethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine
CID 158904621
3-[2-(4-methoxypiperidin-1-yl)ethyl]-1,2-benzoxazole
CID 22989642
1-methyl-3-(pyridin-2-ylmethoxy)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)indazol-6-amine
CID 157220035
1-(3-methoxyphenoxy)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine
CID 158812777
1-methyl-3-(3-methylphenyl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)indazol-6-amine
CID 161320320
N-[3-chloro-4-(1-phenylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine
CID 161126434
3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-1,2-benzoxazol-6-amine
CID 22068181
N-[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine
CID 160747905
7-[2-[4-(6-methoxy-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-1,7-naphthyridin-8-one
CID 146344666
3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
CID 134190053
2-[3-fluoro-5-[(4-methoxypiperidin-1-yl)methyl]phenyl]pyridine
CID 129244797

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxypiperidin-1-yl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1,2-benzoxazol-6-amine?
The IUPAC name of 3-[(4-methoxypiperidin-1-yl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1,2-benzoxazol-6-amine (CID 158510489) is 3-[(4-methoxypiperidin-1-yl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1,2-benzoxazol-6-amine.
What is the SMILES notation for 3-[(4-methoxypiperidin-1-yl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1,2-benzoxazol-6-amine?
The canonical SMILES for 3-[(4-methoxypiperidin-1-yl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1,2-benzoxazol-6-amine is COC1CCN(Cc2noc3cc(NC4=NCc5cccnc54)ccc23)CC1.
What is the InChIKey of 3-[(4-methoxypiperidin-1-yl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1,2-benzoxazol-6-amine?
The InChIKey is JNZBOZOAYVFIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-27-16-6-9-26(10-7-16)13-18-17-5-4-15(11-19(17)28-25-18)24-21-20-14(12-23-21)3-2-8-22-20/h2-5,8,11,16H,6-7,9-10,12-13H2,1H3,(H,23,24).
What are the key properties of 3-[(4-methoxypiperidin-1-yl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1,2-benzoxazol-6-amine?
3-[(4-methoxypiperidin-1-yl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1,2-benzoxazol-6-amine has a molecular weight of 377.45 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxypiperidin-1-yl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1,2-benzoxazol-6-amine is sourced from PubChem (CID 158510489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).