(3S,4S)-3-cyclohexyl-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-3-methyl-1,4-dihydroisochromen-7-ol

C30H41NO4 — CID 170707135

IUPAC(3S,4S)-3-cyclohexyl-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-3-methyl-1,4-dihydroisochromen-7-ol
SMILESCOC(OC)C1CCN(c2ccc([C@H]3c4ccc(O)cc4CO[C@@]3(C)C3CCCCC3)cc2)CC1
InChIInChI=1S/C30H41NO4/c1-30(24-7-5-4-6-8-24)28(27-14-13-26(32)19-23(27)20-35-30)21-9-11-25(12-10-21)31-17-15-22(16-18-31)29(33-2)34-3/h9-14,19,22,24,28-29,32H,4-8,15-18,20H2,1-3H3/t28-,30-/m0/s1
InChIKeyUXYYYIJHTALMOV-JDXGNMNLSA-N
MW479.66 g/mol
LogP6.23
Rot. Bonds6

About (3S,4S)-3-cyclohexyl-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-3-methyl-1,4-dihydroisochromen-7-ol

(3S,4S)-3-cyclohexyl-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-3-methyl-1,4-dihydroisochromen-7-ol (PubChem CID 170707135) has the molecular formula C30H41NO4 and a molecular weight of 479.66 g/mol. Its IUPAC name is (3S,4S)-3-cyclohexyl-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-3-methyl-1,4-dihydroisochromen-7-ol.

Molecular Properties

Compound Name(3S,4S)-3-cyclohexyl-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-3-methyl-1,4-dihydroisochromen-7-ol
PubChem CID170707135
Molecular FormulaC30H41NO4
Molecular Weight479.66 g/mol
Exact Mass479.30
IUPAC Name(3S,4S)-3-cyclohexyl-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-3-methyl-1,4-dihydroisochromen-7-ol
SMILESCOC(OC)C1CCN(c2ccc([C@H]3c4ccc(O)cc4CO[C@@]3(C)C3CCCCC3)cc2)CC1
InChIInChI=1S/C30H41NO4/c1-30(24-7-5-4-6-8-24)28(27-14-13-26(32)19-23(27)20-35-30)21-9-11-25(12-10-21)31-17-15-22(16-18-31)29(33-2)34-3/h9-14,19,22,24,28-29,32H,4-8,15-18,20H2,1-3H3/t28-,30-/m0/s1
InChIKeyUXYYYIJHTALMOV-JDXGNMNLSA-N
XLogP6.23
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.66
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-cyclohexyl-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-3-methyl-1,4-dihydroisochromen-7-ol?
The IUPAC name of (3S,4S)-3-cyclohexyl-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-3-methyl-1,4-dihydroisochromen-7-ol (CID 170707135) is (3S,4S)-3-cyclohexyl-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-3-methyl-1,4-dihydroisochromen-7-ol.
What is the SMILES notation for (3S,4S)-3-cyclohexyl-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-3-methyl-1,4-dihydroisochromen-7-ol?
The canonical SMILES for (3S,4S)-3-cyclohexyl-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-3-methyl-1,4-dihydroisochromen-7-ol is COC(OC)C1CCN(c2ccc([C@H]3c4ccc(O)cc4CO[C@@]3(C)C3CCCCC3)cc2)CC1.
What is the InChIKey of (3S,4S)-3-cyclohexyl-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-3-methyl-1,4-dihydroisochromen-7-ol?
The InChIKey is UXYYYIJHTALMOV-JDXGNMNLSA-N. The full InChI is InChI=1S/C30H41NO4/c1-30(24-7-5-4-6-8-24)28(27-14-13-26(32)19-23(27)20-35-30)21-9-11-25(12-10-21)31-17-15-22(16-18-31)29(33-2)34-3/h9-14,19,22,24,28-29,32H,4-8,15-18,20H2,1-3H3/t28-,30-/m0/s1.
What are the key properties of (3S,4S)-3-cyclohexyl-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-3-methyl-1,4-dihydroisochromen-7-ol?
(3S,4S)-3-cyclohexyl-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-3-methyl-1,4-dihydroisochromen-7-ol has a molecular weight of 479.66 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-cyclohexyl-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-3-methyl-1,4-dihydroisochromen-7-ol is sourced from PubChem (CID 170707135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).