(4aS,8aS)-7-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol

C21H35N3O3 — CID 72935171

IUPAC(4aS,8aS)-7-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
SMILESCCOc1cc(CN2CC[C@@]3(O)CCNC[C@H]3C2)ccc1OCCN(C)C
InChIInChI=1S/C21H35N3O3/c1-4-26-20-13-17(5-6-19(20)27-12-11-23(2)3)15-24-10-8-21(25)7-9-22-14-18(21)16-24/h5-6,13,18,22,25H,4,7-12,14-16H2,1-3H3/t18-,21-/m0/s1
InChIKeyZLIMKWIPXSESFX-RXVVDRJESA-N
MW377.53 g/mol
LogP1.57
Rot. Bonds8

About (4aS,8aS)-7-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol

(4aS,8aS)-7-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol (PubChem CID 72935171) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is (4aS,8aS)-7-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol.

Molecular Properties

Compound Name(4aS,8aS)-7-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
PubChem CID72935171
Molecular FormulaC21H35N3O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC Name(4aS,8aS)-7-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
SMILESCCOc1cc(CN2CC[C@@]3(O)CCNC[C@H]3C2)ccc1OCCN(C)C
InChIInChI=1S/C21H35N3O3/c1-4-26-20-13-17(5-6-19(20)27-12-11-23(2)3)15-24-10-8-21(25)7-9-22-14-18(21)16-24/h5-6,13,18,22,25H,4,7-12,14-16H2,1-3H3/t18-,21-/m0/s1
InChIKeyZLIMKWIPXSESFX-RXVVDRJESA-N
XLogP1.57
TPSA57.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aS,8aS)-7-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]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-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
The IUPAC name of (4aS,8aS)-7-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol (CID 72935171) is (4aS,8aS)-7-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol.
What is the SMILES notation for (4aS,8aS)-7-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
The canonical SMILES for (4aS,8aS)-7-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol is CCOc1cc(CN2CC[C@@]3(O)CCNC[C@H]3C2)ccc1OCCN(C)C.
What is the InChIKey of (4aS,8aS)-7-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
The InChIKey is ZLIMKWIPXSESFX-RXVVDRJESA-N. The full InChI is InChI=1S/C21H35N3O3/c1-4-26-20-13-17(5-6-19(20)27-12-11-23(2)3)15-24-10-8-21(25)7-9-22-14-18(21)16-24/h5-6,13,18,22,25H,4,7-12,14-16H2,1-3H3/t18-,21-/m0/s1.
What are the key properties of (4aS,8aS)-7-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
(4aS,8aS)-7-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol has a molecular weight of 377.53 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol is sourced from PubChem (CID 72935171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).