(2S,4S)-N-benzyl-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide

C30H31NO4 — CID 6669381

IUPAC(2S,4S)-N-benzyl-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCc1ccccc1)C1=C[C@@H](c2cccc3c2Cc2ccccc2-3)C[C@@H](OCCCCO)O1
InChIInChI=1S/C30H31NO4/c32-15-6-7-16-34-29-19-23(18-28(35-29)30(33)31-20-21-9-2-1-3-10-21)25-13-8-14-26-24-12-5-4-11-22(24)17-27(25)26/h1-5,8-14,18,23,29,32H,6-7,15-17,19-20H2,(H,31,33)/t23-,29+/m1/s1
InChIKeyRQMRNORWOVYHGT-BTYSJIOQSA-N
MW469.58 g/mol
LogP5.08
Rot. Bonds9

About (2S,4S)-N-benzyl-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-N-benzyl-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6669381) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is (2S,4S)-N-benzyl-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-benzyl-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6669381
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Name(2S,4S)-N-benzyl-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCc1ccccc1)C1=C[C@@H](c2cccc3c2Cc2ccccc2-3)C[C@@H](OCCCCO)O1
InChIInChI=1S/C30H31NO4/c32-15-6-7-16-34-29-19-23(18-28(35-29)30(33)31-20-21-9-2-1-3-10-21)25-13-8-14-26-24-12-5-4-11-22(24)17-27(25)26/h1-5,8-14,18,23,29,32H,6-7,15-17,19-20H2,(H,31,33)/t23-,29+/m1/s1
InChIKeyRQMRNORWOVYHGT-BTYSJIOQSA-N
XLogP5.08
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-benzyl-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-N-benzyl-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6669381) is (2S,4S)-N-benzyl-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-N-benzyl-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-N-benzyl-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NCc1ccccc1)C1=C[C@@H](c2cccc3c2Cc2ccccc2-3)C[C@@H](OCCCCO)O1.
What is the InChIKey of (2S,4S)-N-benzyl-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is RQMRNORWOVYHGT-BTYSJIOQSA-N. The full InChI is InChI=1S/C30H31NO4/c32-15-6-7-16-34-29-19-23(18-28(35-29)30(33)31-20-21-9-2-1-3-10-21)25-13-8-14-26-24-12-5-4-11-22(24)17-27(25)26/h1-5,8-14,18,23,29,32H,6-7,15-17,19-20H2,(H,31,33)/t23-,29+/m1/s1.
What are the key properties of (2S,4S)-N-benzyl-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-N-benzyl-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 469.58 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-benzyl-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6669381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).