(3R,6R)-2,3,5-trihydroxy-6,7-dimethyl-N-(2-phenylpropyl)-3,4,5,6-tetrahydronaphthalene-1-carboxamide

C22H27NO4 — CID 58035824

IUPAC(3R,6R)-2,3,5-trihydroxy-6,7-dimethyl-N-(2-phenylpropyl)-3,4,5,6-tetrahydronaphthalene-1-carboxamide
SMILESCC1=CC2=C(C[C@@H](O)C(O)=C2C(=O)NCC(C)c2ccccc2)C(O)[C@@H]1C
InChIInChI=1S/C22H27NO4/c1-12-9-16-17(20(25)14(12)3)10-18(24)21(26)19(16)22(27)23-11-13(2)15-7-5-4-6-8-15/h4-9,13-14,18,20,24-26H,10-11H2,1-3H3,(H,23,27)/t13?,14-,18-,20?/m1/s1
InChIKeyQDDGMFCTVQKKST-YMWCWGQWSA-N
MW369.46 g/mol
LogP2.74
Rot. Bonds4

About (3R,6R)-2,3,5-trihydroxy-6,7-dimethyl-N-(2-phenylpropyl)-3,4,5,6-tetrahydronaphthalene-1-carboxamide

(3R,6R)-2,3,5-trihydroxy-6,7-dimethyl-N-(2-phenylpropyl)-3,4,5,6-tetrahydronaphthalene-1-carboxamide (PubChem CID 58035824) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is (3R,6R)-2,3,5-trihydroxy-6,7-dimethyl-N-(2-phenylpropyl)-3,4,5,6-tetrahydronaphthalene-1-carboxamide.

Molecular Properties

Compound Name(3R,6R)-2,3,5-trihydroxy-6,7-dimethyl-N-(2-phenylpropyl)-3,4,5,6-tetrahydronaphthalene-1-carboxamide
PubChem CID58035824
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name(3R,6R)-2,3,5-trihydroxy-6,7-dimethyl-N-(2-phenylpropyl)-3,4,5,6-tetrahydronaphthalene-1-carboxamide
SMILESCC1=CC2=C(C[C@@H](O)C(O)=C2C(=O)NCC(C)c2ccccc2)C(O)[C@@H]1C
InChIInChI=1S/C22H27NO4/c1-12-9-16-17(20(25)14(12)3)10-18(24)21(26)19(16)22(27)23-11-13(2)15-7-5-4-6-8-15/h4-9,13-14,18,20,24-26H,10-11H2,1-3H3,(H,23,27)/t13?,14-,18-,20?/m1/s1
InChIKeyQDDGMFCTVQKKST-YMWCWGQWSA-N
XLogP2.74
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-2,3,5-trihydroxy-6,7-dimethyl-N-(2-phenylpropyl)-3,4,5,6-tetrahydronaphthalene-1-carboxamide?
The IUPAC name of (3R,6R)-2,3,5-trihydroxy-6,7-dimethyl-N-(2-phenylpropyl)-3,4,5,6-tetrahydronaphthalene-1-carboxamide (CID 58035824) is (3R,6R)-2,3,5-trihydroxy-6,7-dimethyl-N-(2-phenylpropyl)-3,4,5,6-tetrahydronaphthalene-1-carboxamide.
What is the SMILES notation for (3R,6R)-2,3,5-trihydroxy-6,7-dimethyl-N-(2-phenylpropyl)-3,4,5,6-tetrahydronaphthalene-1-carboxamide?
The canonical SMILES for (3R,6R)-2,3,5-trihydroxy-6,7-dimethyl-N-(2-phenylpropyl)-3,4,5,6-tetrahydronaphthalene-1-carboxamide is CC1=CC2=C(C[C@@H](O)C(O)=C2C(=O)NCC(C)c2ccccc2)C(O)[C@@H]1C.
What is the InChIKey of (3R,6R)-2,3,5-trihydroxy-6,7-dimethyl-N-(2-phenylpropyl)-3,4,5,6-tetrahydronaphthalene-1-carboxamide?
The InChIKey is QDDGMFCTVQKKST-YMWCWGQWSA-N. The full InChI is InChI=1S/C22H27NO4/c1-12-9-16-17(20(25)14(12)3)10-18(24)21(26)19(16)22(27)23-11-13(2)15-7-5-4-6-8-15/h4-9,13-14,18,20,24-26H,10-11H2,1-3H3,(H,23,27)/t13?,14-,18-,20?/m1/s1.
What are the key properties of (3R,6R)-2,3,5-trihydroxy-6,7-dimethyl-N-(2-phenylpropyl)-3,4,5,6-tetrahydronaphthalene-1-carboxamide?
(3R,6R)-2,3,5-trihydroxy-6,7-dimethyl-N-(2-phenylpropyl)-3,4,5,6-tetrahydronaphthalene-1-carboxamide has a molecular weight of 369.46 g/mol, XLogP of 2.74, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-2,3,5-trihydroxy-6,7-dimethyl-N-(2-phenylpropyl)-3,4,5,6-tetrahydronaphthalene-1-carboxamide is sourced from PubChem (CID 58035824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).