(2R,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-(4-hydroxybutoxy)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide

C28H31ClN2O6 — CID 6668423

IUPAC(2R,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-(4-hydroxybutoxy)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCc1cc(NC(=O)C2=C[C@H](C(C)C)C[C@H](OCCCCO)O2)ccc1N1C(=O)c2ccc(Cl)cc2C1=O
InChIInChI=1S/C28H31ClN2O6/c1-16(2)18-13-24(37-25(14-18)36-11-5-4-10-32)26(33)30-20-7-9-23(17(3)12-20)31-27(34)21-8-6-19(29)15-22(21)28(31)35/h6-9,12-13,15-16,18,25,32H,4-5,10-11,14H2,1-3H3,(H,30,33)/t18-,25+/m0/s1
InChIKeyPKBCFUQPHSHKSC-AVRWGWEMSA-N
MW527.02 g/mol
LogP5.08
Rot. Bonds9

About (2R,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-(4-hydroxybutoxy)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide

(2R,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-(4-hydroxybutoxy)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6668423) has the molecular formula C28H31ClN2O6 and a molecular weight of 527.02 g/mol. Its IUPAC name is (2R,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-(4-hydroxybutoxy)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-(4-hydroxybutoxy)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6668423
Molecular FormulaC28H31ClN2O6
Molecular Weight527.02 g/mol
Exact Mass526.19
IUPAC Name(2R,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-(4-hydroxybutoxy)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCc1cc(NC(=O)C2=C[C@H](C(C)C)C[C@H](OCCCCO)O2)ccc1N1C(=O)c2ccc(Cl)cc2C1=O
InChIInChI=1S/C28H31ClN2O6/c1-16(2)18-13-24(37-25(14-18)36-11-5-4-10-32)26(33)30-20-7-9-23(17(3)12-20)31-27(34)21-8-6-19(29)15-22(21)28(31)35/h6-9,12-13,15-16,18,25,32H,4-5,10-11,14H2,1-3H3,(H,30,33)/t18-,25+/m0/s1
InChIKeyPKBCFUQPHSHKSC-AVRWGWEMSA-N
XLogP5.08
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.02
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-(4-hydroxybutoxy)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-(4-hydroxybutoxy)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide (CID 6668423) is (2R,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-(4-hydroxybutoxy)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-(4-hydroxybutoxy)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-(4-hydroxybutoxy)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide is Cc1cc(NC(=O)C2=C[C@H](C(C)C)C[C@H](OCCCCO)O2)ccc1N1C(=O)c2ccc(Cl)cc2C1=O.
What is the InChIKey of (2R,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-(4-hydroxybutoxy)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is PKBCFUQPHSHKSC-AVRWGWEMSA-N. The full InChI is InChI=1S/C28H31ClN2O6/c1-16(2)18-13-24(37-25(14-18)36-11-5-4-10-32)26(33)30-20-7-9-23(17(3)12-20)31-27(34)21-8-6-19(29)15-22(21)28(31)35/h6-9,12-13,15-16,18,25,32H,4-5,10-11,14H2,1-3H3,(H,30,33)/t18-,25+/m0/s1.
What are the key properties of (2R,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-(4-hydroxybutoxy)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-(4-hydroxybutoxy)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 527.02 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-(4-hydroxybutoxy)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6668423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).