[3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methyl-4-pyridinyl]methanol

C19H22N2O5 — CID 67714445

IUPAC[3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methyl-4-pyridinyl]methanol
SMILESCOc1cc2c(cc1OC)[C@H](c1cncc(C)c1CO)[C@@H]([N+](=O)[O-])CC2
InChIInChI=1S/C19H22N2O5/c1-11-8-20-9-14(15(11)10-22)19-13-7-18(26-3)17(25-2)6-12(13)4-5-16(19)21(23)24/h6-9,16,19,22H,4-5,10H2,1-3H3/t16-,19+/m0/s1
InChIKeyPLLLGYPAELFWBT-QFBILLFUSA-N
MW358.39 g/mol
LogP2.62
Rot. Bonds5

About [3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methyl-4-pyridinyl]methanol

[3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methyl-4-pyridinyl]methanol (PubChem CID 67714445) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is [3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methyl-4-pyridinyl]methanol.

Molecular Properties

Compound Name[3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methyl-4-pyridinyl]methanol
PubChem CID67714445
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name[3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methyl-4-pyridinyl]methanol
SMILESCOc1cc2c(cc1OC)[C@H](c1cncc(C)c1CO)[C@@H]([N+](=O)[O-])CC2
InChIInChI=1S/C19H22N2O5/c1-11-8-20-9-14(15(11)10-22)19-13-7-18(26-3)17(25-2)6-12(13)4-5-16(19)21(23)24/h6-9,16,19,22H,4-5,10H2,1-3H3/t16-,19+/m0/s1
InChIKeyPLLLGYPAELFWBT-QFBILLFUSA-N
XLogP2.62
TPSA94.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopentylmethyl)-5-[(1S,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]thiophene
CID 11795335
2-(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
CID 84639455
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 39098425
N-tert-butyl-3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-(4-methylpentyl)thiophene-2-carboxamide
CID 10767797
[6-(2-amino-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dimethoxyphenyl]methanol;ethane
CID 155598214
2-[2-(5-fluoropyridine-3-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538436
2-[6,7-dimethoxy-2-(pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538516
2-[2-(cyclooctanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538376
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-N-methylacetamide
CID 25147351
2-[2-(1,1-dioxothiolane-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 136551493
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-N-methyl-N-phenylacetamide
CID 110649611
2-[6,7-dimethoxy-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538464

Frequently Asked Questions

What is the IUPAC name of [3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methyl-4-pyridinyl]methanol?
The IUPAC name of [3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methyl-4-pyridinyl]methanol (CID 67714445) is [3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methyl-4-pyridinyl]methanol.
What is the SMILES notation for [3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methyl-4-pyridinyl]methanol?
The canonical SMILES for [3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methyl-4-pyridinyl]methanol is COc1cc2c(cc1OC)[C@H](c1cncc(C)c1CO)[C@@H]([N+](=O)[O-])CC2.
What is the InChIKey of [3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methyl-4-pyridinyl]methanol?
The InChIKey is PLLLGYPAELFWBT-QFBILLFUSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-11-8-20-9-14(15(11)10-22)19-13-7-18(26-3)17(25-2)6-12(13)4-5-16(19)21(23)24/h6-9,16,19,22H,4-5,10H2,1-3H3/t16-,19+/m0/s1.
What are the key properties of [3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methyl-4-pyridinyl]methanol?
[3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methyl-4-pyridinyl]methanol has a molecular weight of 358.39 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methyl-4-pyridinyl]methanol is sourced from PubChem (CID 67714445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).