6-[[(3R,4R,6S)-4-(4-methoxyphenyl)-6-[(2S)-3-methyl-2-(2H-tetrazol-5-yl)butyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

C31H44N6O4 — CID 59218143

IUPAC6-[[(3R,4R,6S)-4-(4-methoxyphenyl)-6-[(2S)-3-methyl-2-(2H-tetrazol-5-yl)butyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CN[C@@H](C[C@H](c4nn[nH]n4)C(C)C)C[C@@H]3c3ccc(OC)cc3)cc21
InChIInChI=1S/C31H44N6O4/c1-21(2)26(31-33-35-36-34-31)17-24-18-27(23-7-9-25(39-4)10-8-23)30(19-32-24)41-20-22-6-11-29-28(16-22)37(13-15-40-29)12-5-14-38-3/h6-11,16,21,24,26-27,30,32H,5,12-15,17-20H2,1-4H3,(H,33,34,35,36)/t24-,26-,27+,30-/m0/s1
InChIKeyWJCVLUXXQCEHRJ-KHJGLVBMSA-N
MW564.73 g/mol
LogP4.30
Rot. Bonds13

About 6-[[(3R,4R,6S)-4-(4-methoxyphenyl)-6-[(2S)-3-methyl-2-(2H-tetrazol-5-yl)butyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

6-[[(3R,4R,6S)-4-(4-methoxyphenyl)-6-[(2S)-3-methyl-2-(2H-tetrazol-5-yl)butyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 59218143) has the molecular formula C31H44N6O4 and a molecular weight of 564.73 g/mol. Its IUPAC name is 6-[[(3R,4R,6S)-4-(4-methoxyphenyl)-6-[(2S)-3-methyl-2-(2H-tetrazol-5-yl)butyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-[[(3R,4R,6S)-4-(4-methoxyphenyl)-6-[(2S)-3-methyl-2-(2H-tetrazol-5-yl)butyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID59218143
Molecular FormulaC31H44N6O4
Molecular Weight564.73 g/mol
Exact Mass564.34
IUPAC Name6-[[(3R,4R,6S)-4-(4-methoxyphenyl)-6-[(2S)-3-methyl-2-(2H-tetrazol-5-yl)butyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CN[C@@H](C[C@H](c4nn[nH]n4)C(C)C)C[C@@H]3c3ccc(OC)cc3)cc21
InChIInChI=1S/C31H44N6O4/c1-21(2)26(31-33-35-36-34-31)17-24-18-27(23-7-9-25(39-4)10-8-23)30(19-32-24)41-20-22-6-11-29-28(16-22)37(13-15-40-29)12-5-14-38-3/h6-11,16,21,24,26-27,30,32H,5,12-15,17-20H2,1-4H3,(H,33,34,35,36)/t24-,26-,27+,30-/m0/s1
InChIKeyWJCVLUXXQCEHRJ-KHJGLVBMSA-N
XLogP4.30
TPSA106.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.73
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[[(3R,4R,6S)-4-(4-methoxyphenyl)-6-[(2S)-3-methyl-2-(2H-tetrazol-5-yl)butyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,4R,6S)-4-(4-methoxyphenyl)-6-[(2S)-3-methyl-2-(2H-tetrazol-5-yl)butyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-[[(3R,4R,6S)-4-(4-methoxyphenyl)-6-[(2S)-3-methyl-2-(2H-tetrazol-5-yl)butyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (CID 59218143) is 6-[[(3R,4R,6S)-4-(4-methoxyphenyl)-6-[(2S)-3-methyl-2-(2H-tetrazol-5-yl)butyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-[[(3R,4R,6S)-4-(4-methoxyphenyl)-6-[(2S)-3-methyl-2-(2H-tetrazol-5-yl)butyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-[[(3R,4R,6S)-4-(4-methoxyphenyl)-6-[(2S)-3-methyl-2-(2H-tetrazol-5-yl)butyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is COCCCN1CCOc2ccc(CO[C@H]3CN[C@@H](C[C@H](c4nn[nH]n4)C(C)C)C[C@@H]3c3ccc(OC)cc3)cc21.
What is the InChIKey of 6-[[(3R,4R,6S)-4-(4-methoxyphenyl)-6-[(2S)-3-methyl-2-(2H-tetrazol-5-yl)butyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is WJCVLUXXQCEHRJ-KHJGLVBMSA-N. The full InChI is InChI=1S/C31H44N6O4/c1-21(2)26(31-33-35-36-34-31)17-24-18-27(23-7-9-25(39-4)10-8-23)30(19-32-24)41-20-22-6-11-29-28(16-22)37(13-15-40-29)12-5-14-38-3/h6-11,16,21,24,26-27,30,32H,5,12-15,17-20H2,1-4H3,(H,33,34,35,36)/t24-,26-,27+,30-/m0/s1.
What are the key properties of 6-[[(3R,4R,6S)-4-(4-methoxyphenyl)-6-[(2S)-3-methyl-2-(2H-tetrazol-5-yl)butyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?
6-[[(3R,4R,6S)-4-(4-methoxyphenyl)-6-[(2S)-3-methyl-2-(2H-tetrazol-5-yl)butyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 564.73 g/mol, XLogP of 4.30, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R,4R,6S)-4-(4-methoxyphenyl)-6-[(2S)-3-methyl-2-(2H-tetrazol-5-yl)butyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 59218143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).