N-methyl-1-[(9S)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine;N-methyl-1-[(9R)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine

C26H34N2O4 — CID 167608910

IUPACN-methyl-1-[(9S)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine;N-methyl-1-[(9R)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine
SMILESCNC[C@@H]1OCCc2ccc3c(c21)COC3.CNC[C@H]1OCCc2ccc3c(c21)COC3
InChIInChI=1S/2C13H17NO2/c2*1-14-6-12-13-9(4-5-16-12)2-3-10-7-15-8-11(10)13/h2*2-3,12,14H,4-8H2,1H3/t2*12-/m10/s1
InChIKeyKTNRKURZKHWENO-IZIBOJBPSA-N
MW438.57 g/mol
LogP3.10
Rot. Bonds4

About N-methyl-1-[(9S)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine;N-methyl-1-[(9R)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine

N-methyl-1-[(9S)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine;N-methyl-1-[(9R)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine (PubChem CID 167608910) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is N-methyl-1-[(9S)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine;N-methyl-1-[(9R)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[(9S)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine;N-methyl-1-[(9R)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine
PubChem CID167608910
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC NameN-methyl-1-[(9S)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine;N-methyl-1-[(9R)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine
SMILESCNC[C@@H]1OCCc2ccc3c(c21)COC3.CNC[C@H]1OCCc2ccc3c(c21)COC3
InChIInChI=1S/2C13H17NO2/c2*1-14-6-12-13-9(4-5-16-12)2-3-10-7-15-8-11(10)13/h2*2-3,12,14H,4-8H2,1H3/t2*12-/m10/s1
InChIKeyKTNRKURZKHWENO-IZIBOJBPSA-N
XLogP3.10
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(9S)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine;N-methyl-1-[(9R)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine?
The IUPAC name of N-methyl-1-[(9S)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine;N-methyl-1-[(9R)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine (CID 167608910) is N-methyl-1-[(9S)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine;N-methyl-1-[(9R)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine.
What is the SMILES notation for N-methyl-1-[(9S)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine;N-methyl-1-[(9R)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine?
The canonical SMILES for N-methyl-1-[(9S)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine;N-methyl-1-[(9R)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine is CNC[C@@H]1OCCc2ccc3c(c21)COC3.CNC[C@H]1OCCc2ccc3c(c21)COC3.
What is the InChIKey of N-methyl-1-[(9S)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine;N-methyl-1-[(9R)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine?
The InChIKey is KTNRKURZKHWENO-IZIBOJBPSA-N. The full InChI is InChI=1S/2C13H17NO2/c2*1-14-6-12-13-9(4-5-16-12)2-3-10-7-15-8-11(10)13/h2*2-3,12,14H,4-8H2,1H3/t2*12-/m10/s1.
What are the key properties of N-methyl-1-[(9S)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine;N-methyl-1-[(9R)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine?
N-methyl-1-[(9S)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine;N-methyl-1-[(9R)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine has a molecular weight of 438.57 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(9S)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine;N-methyl-1-[(9R)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine is sourced from PubChem (CID 167608910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).