(2S,3S,4R)-N-cyclohexyl-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide

C31H39NO4 — CID 6668178

IUPAC(2S,3S,4R)-N-cyclohexyl-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)N(C)C2CCCCC2)=C[C@@H](c2cccc3c2Cc2ccccc2-3)[C@@H]1CCCO
InChIInChI=1S/C31H39NO4/c1-3-35-31-26(17-10-18-33)28(20-29(36-31)30(34)32(2)22-12-5-4-6-13-22)25-16-9-15-24-23-14-8-7-11-21(23)19-27(24)25/h7-9,11,14-16,20,22,26,28,31,33H,3-6,10,12-13,17-19H2,1-2H3/t26-,28-,31-/m0/s1
InChIKeyWUXVFKHMLRIARV-ZBQRRTSWSA-N
MW489.66 g/mol
LogP5.80
Rot. Bonds8

About (2S,3S,4R)-N-cyclohexyl-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3S,4R)-N-cyclohexyl-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6668178) has the molecular formula C31H39NO4 and a molecular weight of 489.66 g/mol. Its IUPAC name is (2S,3S,4R)-N-cyclohexyl-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-N-cyclohexyl-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6668178
Molecular FormulaC31H39NO4
Molecular Weight489.66 g/mol
Exact Mass489.29
IUPAC Name(2S,3S,4R)-N-cyclohexyl-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)N(C)C2CCCCC2)=C[C@@H](c2cccc3c2Cc2ccccc2-3)[C@@H]1CCCO
InChIInChI=1S/C31H39NO4/c1-3-35-31-26(17-10-18-33)28(20-29(36-31)30(34)32(2)22-12-5-4-6-13-22)25-16-9-15-24-23-14-8-7-11-21(23)19-27(24)25/h7-9,11,14-16,20,22,26,28,31,33H,3-6,10,12-13,17-19H2,1-2H3/t26-,28-,31-/m0/s1
InChIKeyWUXVFKHMLRIARV-ZBQRRTSWSA-N
XLogP5.80
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-N-cyclohexyl-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3S,4R)-N-cyclohexyl-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide (CID 6668178) is (2S,3S,4R)-N-cyclohexyl-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3S,4R)-N-cyclohexyl-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3S,4R)-N-cyclohexyl-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)N(C)C2CCCCC2)=C[C@@H](c2cccc3c2Cc2ccccc2-3)[C@@H]1CCCO.
What is the InChIKey of (2S,3S,4R)-N-cyclohexyl-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is WUXVFKHMLRIARV-ZBQRRTSWSA-N. The full InChI is InChI=1S/C31H39NO4/c1-3-35-31-26(17-10-18-33)28(20-29(36-31)30(34)32(2)22-12-5-4-6-13-22)25-16-9-15-24-23-14-8-7-11-21(23)19-27(24)25/h7-9,11,14-16,20,22,26,28,31,33H,3-6,10,12-13,17-19H2,1-2H3/t26-,28-,31-/m0/s1.
What are the key properties of (2S,3S,4R)-N-cyclohexyl-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3S,4R)-N-cyclohexyl-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 489.66 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-N-cyclohexyl-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6668178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).