N-[(4-methoxyphenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine

C21H29N3O3 — CID 134076416

IUPACN-[(4-methoxyphenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine
SMILESCOc1ccc(CNCC2OCCc3cn(CC4CCOCC4)nc32)cc1
InChIInChI=1S/C21H29N3O3/c1-25-19-4-2-16(3-5-19)12-22-13-20-21-18(8-11-27-20)15-24(23-21)14-17-6-9-26-10-7-17/h2-5,15,17,20,22H,6-14H2,1H3
InChIKeyIYXZWGPTSGTULI-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.72
Rot. Bonds7

About N-[(4-methoxyphenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine

N-[(4-methoxyphenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine (PubChem CID 134076416) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine
PubChem CID134076416
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC NameN-[(4-methoxyphenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine
SMILESCOc1ccc(CNCC2OCCc3cn(CC4CCOCC4)nc32)cc1
InChIInChI=1S/C21H29N3O3/c1-25-19-4-2-16(3-5-19)12-22-13-20-21-18(8-11-27-20)15-24(23-21)14-17-6-9-26-10-7-17/h2-5,15,17,20,22H,6-14H2,1H3
InChIKeyIYXZWGPTSGTULI-UHFFFAOYSA-N
XLogP2.72
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine (CID 134076416) is N-[(4-methoxyphenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine is COc1ccc(CNCC2OCCc3cn(CC4CCOCC4)nc32)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine?
The InChIKey is IYXZWGPTSGTULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-25-19-4-2-16(3-5-19)12-22-13-20-21-18(8-11-27-20)15-24(23-21)14-17-6-9-26-10-7-17/h2-5,15,17,20,22H,6-14H2,1H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine?
N-[(4-methoxyphenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine has a molecular weight of 371.48 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine is sourced from PubChem (CID 134076416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).