(1S)-1-cyclohexyl-2-(6-methoxy-1,5-naphthyridin-4-yl)ethanol;2,3-dihydro-1,4-benzodioxin-6-ylcarbamic acid

C26H31N3O6 — CID 68566081

IUPAC(1S)-1-cyclohexyl-2-(6-methoxy-1,5-naphthyridin-4-yl)ethanol;2,3-dihydro-1,4-benzodioxin-6-ylcarbamic acid
SMILESCOc1ccc2nccc(C[C@H](O)C3CCCCC3)c2n1.O=C(O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H22N2O2.C9H9NO4/c1-21-16-8-7-14-17(19-16)13(9-10-18-14)11-15(20)12-5-3-2-4-6-12;11-9(12)10-6-1-2-7-8(5-6)14-4-3-13-7/h7-10,12,15,20H,2-6,11H2,1H3;1-2,5,10H,3-4H2,(H,11,12)/t15-;/m0./s1
InChIKeyAEGULMCVDCHZSS-RSAXXLAASA-N
MW481.55 g/mol
LogP4.67
Rot. Bonds5

About (1S)-1-cyclohexyl-2-(6-methoxy-1,5-naphthyridin-4-yl)ethanol;2,3-dihydro-1,4-benzodioxin-6-ylcarbamic acid

(1S)-1-cyclohexyl-2-(6-methoxy-1,5-naphthyridin-4-yl)ethanol;2,3-dihydro-1,4-benzodioxin-6-ylcarbamic acid (PubChem CID 68566081) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is (1S)-1-cyclohexyl-2-(6-methoxy-1,5-naphthyridin-4-yl)ethanol;2,3-dihydro-1,4-benzodioxin-6-ylcarbamic acid.

Molecular Properties

Compound Name(1S)-1-cyclohexyl-2-(6-methoxy-1,5-naphthyridin-4-yl)ethanol;2,3-dihydro-1,4-benzodioxin-6-ylcarbamic acid
PubChem CID68566081
Molecular FormulaC26H31N3O6
Molecular Weight481.55 g/mol
Exact Mass481.22
IUPAC Name(1S)-1-cyclohexyl-2-(6-methoxy-1,5-naphthyridin-4-yl)ethanol;2,3-dihydro-1,4-benzodioxin-6-ylcarbamic acid
SMILESCOc1ccc2nccc(C[C@H](O)C3CCCCC3)c2n1.O=C(O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H22N2O2.C9H9NO4/c1-21-16-8-7-14-17(19-16)13(9-10-18-14)11-15(20)12-5-3-2-4-6-12;11-9(12)10-6-1-2-7-8(5-6)14-4-3-13-7/h7-10,12,15,20H,2-6,11H2,1H3;1-2,5,10H,3-4H2,(H,11,12)/t15-;/m0./s1
InChIKeyAEGULMCVDCHZSS-RSAXXLAASA-N
XLogP4.67
TPSA123.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethyl)cyclohexanamine;(6-methoxy-1,5-naphthyridin-4-yl)carbamic acid
CID 69378082
benzyl N-[6-[1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate
CID 77275542
(2R)-2-amino-N-[[(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(6-methoxy-1,5-naphthyridin-4-yl)propanamide
CID 66737929
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-hydroxy-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethylamino]ethyl]-1,3-oxazolidin-2-one
CID 68602022
benzyl N-[4-[(1S)-1-amino-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]cyclohexyl]carbamate
CID 67445927
1-[tert-butyl(dimethyl)silyl]oxy-3-(6-methoxy-1,5-naphthyridin-4-yl)propan-2-ol
CID 68638441
[(1R)-2-hydroxy-1-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]carbamic acid
CID 141388458
1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-cyclohexyl-2-hydroxyethyl]urea
CID 95367592
(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethylamino]ethyl]-1,3-oxazolidin-2-one
CID 25117388
(2R)-3-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol
CID 67995599
1-N-cycloheptyl-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,4-dicarboxamide
CID 109048581
(3S)-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-hydroxy-3-(6-methoxy-1,5-naphthyridin-4-yl)propanamide
CID 66736308

Frequently Asked Questions

What is the IUPAC name of (1S)-1-cyclohexyl-2-(6-methoxy-1,5-naphthyridin-4-yl)ethanol;2,3-dihydro-1,4-benzodioxin-6-ylcarbamic acid?
The IUPAC name of (1S)-1-cyclohexyl-2-(6-methoxy-1,5-naphthyridin-4-yl)ethanol;2,3-dihydro-1,4-benzodioxin-6-ylcarbamic acid (CID 68566081) is (1S)-1-cyclohexyl-2-(6-methoxy-1,5-naphthyridin-4-yl)ethanol;2,3-dihydro-1,4-benzodioxin-6-ylcarbamic acid.
What is the SMILES notation for (1S)-1-cyclohexyl-2-(6-methoxy-1,5-naphthyridin-4-yl)ethanol;2,3-dihydro-1,4-benzodioxin-6-ylcarbamic acid?
The canonical SMILES for (1S)-1-cyclohexyl-2-(6-methoxy-1,5-naphthyridin-4-yl)ethanol;2,3-dihydro-1,4-benzodioxin-6-ylcarbamic acid is COc1ccc2nccc(C[C@H](O)C3CCCCC3)c2n1.O=C(O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (1S)-1-cyclohexyl-2-(6-methoxy-1,5-naphthyridin-4-yl)ethanol;2,3-dihydro-1,4-benzodioxin-6-ylcarbamic acid?
The InChIKey is AEGULMCVDCHZSS-RSAXXLAASA-N. The full InChI is InChI=1S/C17H22N2O2.C9H9NO4/c1-21-16-8-7-14-17(19-16)13(9-10-18-14)11-15(20)12-5-3-2-4-6-12;11-9(12)10-6-1-2-7-8(5-6)14-4-3-13-7/h7-10,12,15,20H,2-6,11H2,1H3;1-2,5,10H,3-4H2,(H,11,12)/t15-;/m0./s1.
What are the key properties of (1S)-1-cyclohexyl-2-(6-methoxy-1,5-naphthyridin-4-yl)ethanol;2,3-dihydro-1,4-benzodioxin-6-ylcarbamic acid?
(1S)-1-cyclohexyl-2-(6-methoxy-1,5-naphthyridin-4-yl)ethanol;2,3-dihydro-1,4-benzodioxin-6-ylcarbamic acid has a molecular weight of 481.55 g/mol, XLogP of 4.67, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-cyclohexyl-2-(6-methoxy-1,5-naphthyridin-4-yl)ethanol;2,3-dihydro-1,4-benzodioxin-6-ylcarbamic acid is sourced from PubChem (CID 68566081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).