1-[(4,5-dimethoxycyclohepta-1,3-dien-1-yl)methyl]-6-methoxy-8-methyl-2,3,4,7,8,9-hexahydro-1H-cyclohepta[c]pyridine

C22H33NO3 — CID 91556680

IUPAC1-[(4,5-dimethoxycyclohepta-1,3-dien-1-yl)methyl]-6-methoxy-8-methyl-2,3,4,7,8,9-hexahydro-1H-cyclohepta[c]pyridine
SMILESCOC1=CC2=C(CC(C)C1)C(CC1=CC=C(OC)C(OC)CC1)NCC2
InChIInChI=1S/C22H33NO3/c1-15-11-18(24-2)14-17-9-10-23-20(19(17)12-15)13-16-5-7-21(25-3)22(26-4)8-6-16/h5,7,14-15,20,22-23H,6,8-13H2,1-4H3
InChIKeyHSIMNTUJJVOVPC-UHFFFAOYSA-N
MW359.51 g/mol
LogP4.26
Rot. Bonds5

About 1-[(4,5-dimethoxycyclohepta-1,3-dien-1-yl)methyl]-6-methoxy-8-methyl-2,3,4,7,8,9-hexahydro-1H-cyclohepta[c]pyridine

1-[(4,5-dimethoxycyclohepta-1,3-dien-1-yl)methyl]-6-methoxy-8-methyl-2,3,4,7,8,9-hexahydro-1H-cyclohepta[c]pyridine (PubChem CID 91556680) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-[(4,5-dimethoxycyclohepta-1,3-dien-1-yl)methyl]-6-methoxy-8-methyl-2,3,4,7,8,9-hexahydro-1H-cyclohepta[c]pyridine.

Molecular Properties

Compound Name1-[(4,5-dimethoxycyclohepta-1,3-dien-1-yl)methyl]-6-methoxy-8-methyl-2,3,4,7,8,9-hexahydro-1H-cyclohepta[c]pyridine
PubChem CID91556680
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name1-[(4,5-dimethoxycyclohepta-1,3-dien-1-yl)methyl]-6-methoxy-8-methyl-2,3,4,7,8,9-hexahydro-1H-cyclohepta[c]pyridine
SMILESCOC1=CC2=C(CC(C)C1)C(CC1=CC=C(OC)C(OC)CC1)NCC2
InChIInChI=1S/C22H33NO3/c1-15-11-18(24-2)14-17-9-10-23-20(19(17)12-15)13-16-5-7-21(25-3)22(26-4)8-6-16/h5,7,14-15,20,22-23H,6,8-13H2,1-4H3
InChIKeyHSIMNTUJJVOVPC-UHFFFAOYSA-N
XLogP4.26
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4,5-dimethoxycyclohepta-1,3-dien-1-yl)methyl]-6-methoxy-8-methyl-2,3,4,7,8,9-hexahydro-1H-cyclohepta[c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethoxycyclohepta-1,3-dien-1-yl)methyl]-6-methoxy-8-methyl-2,3,4,7,8,9-hexahydro-1H-cyclohepta[c]pyridine?
The IUPAC name of 1-[(4,5-dimethoxycyclohepta-1,3-dien-1-yl)methyl]-6-methoxy-8-methyl-2,3,4,7,8,9-hexahydro-1H-cyclohepta[c]pyridine (CID 91556680) is 1-[(4,5-dimethoxycyclohepta-1,3-dien-1-yl)methyl]-6-methoxy-8-methyl-2,3,4,7,8,9-hexahydro-1H-cyclohepta[c]pyridine.
What is the SMILES notation for 1-[(4,5-dimethoxycyclohepta-1,3-dien-1-yl)methyl]-6-methoxy-8-methyl-2,3,4,7,8,9-hexahydro-1H-cyclohepta[c]pyridine?
The canonical SMILES for 1-[(4,5-dimethoxycyclohepta-1,3-dien-1-yl)methyl]-6-methoxy-8-methyl-2,3,4,7,8,9-hexahydro-1H-cyclohepta[c]pyridine is COC1=CC2=C(CC(C)C1)C(CC1=CC=C(OC)C(OC)CC1)NCC2.
What is the InChIKey of 1-[(4,5-dimethoxycyclohepta-1,3-dien-1-yl)methyl]-6-methoxy-8-methyl-2,3,4,7,8,9-hexahydro-1H-cyclohepta[c]pyridine?
The InChIKey is HSIMNTUJJVOVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3/c1-15-11-18(24-2)14-17-9-10-23-20(19(17)12-15)13-16-5-7-21(25-3)22(26-4)8-6-16/h5,7,14-15,20,22-23H,6,8-13H2,1-4H3.
What are the key properties of 1-[(4,5-dimethoxycyclohepta-1,3-dien-1-yl)methyl]-6-methoxy-8-methyl-2,3,4,7,8,9-hexahydro-1H-cyclohepta[c]pyridine?
1-[(4,5-dimethoxycyclohepta-1,3-dien-1-yl)methyl]-6-methoxy-8-methyl-2,3,4,7,8,9-hexahydro-1H-cyclohepta[c]pyridine has a molecular weight of 359.51 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethoxycyclohepta-1,3-dien-1-yl)methyl]-6-methoxy-8-methyl-2,3,4,7,8,9-hexahydro-1H-cyclohepta[c]pyridine is sourced from PubChem (CID 91556680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).