(2S,4S)-N-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

C23H27NO6 — CID 6667315

IUPAC(2S,4S)-N-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCC1CC1)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1
InChIInChI=1S/C23H27NO6/c25-9-3-4-10-28-21-12-16(11-20(30-21)23(27)24-13-15-7-8-15)18-14-29-19-6-2-1-5-17(19)22(18)26/h1-2,5-6,11,14-16,21,25H,3-4,7-10,12-13H2,(H,24,27)/t16-,21+/m1/s1
InChIKeyFYARYDNZRJPFOS-IERDGZPVSA-N
MW413.47 g/mol
LogP2.82
Rot. Bonds9

About (2S,4S)-N-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-N-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6667315) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is (2S,4S)-N-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6667315
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name(2S,4S)-N-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCC1CC1)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1
InChIInChI=1S/C23H27NO6/c25-9-3-4-10-28-21-12-16(11-20(30-21)23(27)24-13-15-7-8-15)18-14-29-19-6-2-1-5-17(19)22(18)26/h1-2,5-6,11,14-16,21,25H,3-4,7-10,12-13H2,(H,24,27)/t16-,21+/m1/s1
InChIKeyFYARYDNZRJPFOS-IERDGZPVSA-N
XLogP2.82
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-N-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6667315) is (2S,4S)-N-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-N-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-N-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NCC1CC1)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1.
What is the InChIKey of (2S,4S)-N-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is FYARYDNZRJPFOS-IERDGZPVSA-N. The full InChI is InChI=1S/C23H27NO6/c25-9-3-4-10-28-21-12-16(11-20(30-21)23(27)24-13-15-7-8-15)18-14-29-19-6-2-1-5-17(19)22(18)26/h1-2,5-6,11,14-16,21,25H,3-4,7-10,12-13H2,(H,24,27)/t16-,21+/m1/s1.
What are the key properties of (2S,4S)-N-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-N-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 413.47 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6667315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).