(4aS,8aS)-7-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol

C23H30N2O2 — CID 72878234

IUPAC(4aS,8aS)-7-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
SMILESCc1ccccc1COc1ccccc1CN1CC[C@@]2(O)CCNC[C@H]2C1
InChIInChI=1S/C23H30N2O2/c1-18-6-2-3-8-20(18)17-27-22-9-5-4-7-19(22)15-25-13-11-23(26)10-12-24-14-21(23)16-25/h2-9,21,24,26H,10-17H2,1H3/t21-,23-/m0/s1
InChIKeyQIMJPZHMSWRZHV-GMAHTHKFSA-N
MW366.51 g/mol
LogP3.12
Rot. Bonds5

About (4aS,8aS)-7-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol

(4aS,8aS)-7-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol (PubChem CID 72878234) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is (4aS,8aS)-7-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol.

Molecular Properties

Compound Name(4aS,8aS)-7-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
PubChem CID72878234
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name(4aS,8aS)-7-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
SMILESCc1ccccc1COc1ccccc1CN1CC[C@@]2(O)CCNC[C@H]2C1
InChIInChI=1S/C23H30N2O2/c1-18-6-2-3-8-20(18)17-27-22-9-5-4-7-19(22)15-25-13-11-23(26)10-12-24-14-21(23)16-25/h2-9,21,24,26H,10-17H2,1H3/t21-,23-/m0/s1
InChIKeyQIMJPZHMSWRZHV-GMAHTHKFSA-N
XLogP3.12
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aS,8aS)-7-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
The IUPAC name of (4aS,8aS)-7-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol (CID 72878234) is (4aS,8aS)-7-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol.
What is the SMILES notation for (4aS,8aS)-7-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
The canonical SMILES for (4aS,8aS)-7-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol is Cc1ccccc1COc1ccccc1CN1CC[C@@]2(O)CCNC[C@H]2C1.
What is the InChIKey of (4aS,8aS)-7-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
The InChIKey is QIMJPZHMSWRZHV-GMAHTHKFSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-18-6-2-3-8-20(18)17-27-22-9-5-4-7-19(22)15-25-13-11-23(26)10-12-24-14-21(23)16-25/h2-9,21,24,26H,10-17H2,1H3/t21-,23-/m0/s1.
What are the key properties of (4aS,8aS)-7-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
(4aS,8aS)-7-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol has a molecular weight of 366.51 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol is sourced from PubChem (CID 72878234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).