N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide

C19H31N3O5 — CID 54644891

IUPACN-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide
SMILESO=C(C[C@H]1C=C[C@H](NC(=O)C2CC2)[C@@H](CO)O1)NCCCN1CCOCC1
InChIInChI=1S/C19H31N3O5/c23-13-17-16(21-19(25)14-2-3-14)5-4-15(27-17)12-18(24)20-6-1-7-22-8-10-26-11-9-22/h4-5,14-17,23H,1-3,6-13H2,(H,20,24)(H,21,25)/t15-,16+,17-/m1/s1
InChIKeyYHPSXYRZNYZHAH-IXDOHACOSA-N
MW381.47 g/mol
LogP-0.57
Rot. Bonds9

About N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide

N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide (PubChem CID 54644891) has the molecular formula C19H31N3O5 and a molecular weight of 381.47 g/mol. Its IUPAC name is N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide
PubChem CID54644891
Molecular FormulaC19H31N3O5
Molecular Weight381.47 g/mol
Exact Mass381.23
IUPAC NameN-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide
SMILESO=C(C[C@H]1C=C[C@H](NC(=O)C2CC2)[C@@H](CO)O1)NCCCN1CCOCC1
InChIInChI=1S/C19H31N3O5/c23-13-17-16(21-19(25)14-2-3-14)5-4-15(27-17)12-18(24)20-6-1-7-22-8-10-26-11-9-22/h4-5,14-17,23H,1-3,6-13H2,(H,20,24)(H,21,25)/t15-,16+,17-/m1/s1
InChIKeyYHPSXYRZNYZHAH-IXDOHACOSA-N
XLogP-0.57
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide
CID 54639234
2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 54640032
N-[(2R,3R,6R)-6-[2-(ethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide
CID 54641494
N-[(2S,3R,6S)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxane-4-carboxamide
CID 54640925
2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-phenylethyl)acetamide
CID 54643047
2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-phenylethyl)acetamide
CID 54643049
2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 54641634
N-cyclohexyl-2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54640378
N-[(2S,3R,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide
CID 53382658
N-[(2S,3S,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide
CID 54639285
N-[(2R,3R,6S)-6-[2-(cyclohexylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide
CID 54644839
2-[4-(aminomethyl)cyclohexyl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 63611880

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide (CID 54644891) is N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide is O=C(C[C@H]1C=C[C@H](NC(=O)C2CC2)[C@@H](CO)O1)NCCCN1CCOCC1.
What is the InChIKey of N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide?
The InChIKey is YHPSXYRZNYZHAH-IXDOHACOSA-N. The full InChI is InChI=1S/C19H31N3O5/c23-13-17-16(21-19(25)14-2-3-14)5-4-15(27-17)12-18(24)20-6-1-7-22-8-10-26-11-9-22/h4-5,14-17,23H,1-3,6-13H2,(H,20,24)(H,21,25)/t15-,16+,17-/m1/s1.
What are the key properties of N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide?
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide has a molecular weight of 381.47 g/mol, XLogP of -0.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 54644891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).