N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide

C25H35N3O6 — CID 54648542

IUPACN-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide
SMILESCN1CCN(C(=O)C[C@H]2C[C@@H]3c4cc(NC(=O)C5CCOCC5)ccc4O[C@@H]3[C@@H](CO)O2)CC1
InChIInChI=1S/C25H35N3O6/c1-27-6-8-28(9-7-27)23(30)14-18-13-20-19-12-17(26-25(31)16-4-10-32-11-5-16)2-3-21(19)34-24(20)22(15-29)33-18/h2-3,12,16,18,20,22,24,29H,4-11,13-15H2,1H3,(H,26,31)/t18-,20-,22-,24+/m1/s1
InChIKeyQKKJQRMYAUQGIB-YWWGLXIYSA-N
MW473.57 g/mol
LogP1.21
Rot. Bonds5

About N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide

N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide (PubChem CID 54648542) has the molecular formula C25H35N3O6 and a molecular weight of 473.57 g/mol. Its IUPAC name is N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide
PubChem CID54648542
Molecular FormulaC25H35N3O6
Molecular Weight473.57 g/mol
Exact Mass473.25
IUPAC NameN-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide
SMILESCN1CCN(C(=O)C[C@H]2C[C@@H]3c4cc(NC(=O)C5CCOCC5)ccc4O[C@@H]3[C@@H](CO)O2)CC1
InChIInChI=1S/C25H35N3O6/c1-27-6-8-28(9-7-27)23(30)14-18-13-20-19-12-17(26-25(31)16-4-10-32-11-5-16)2-3-21(19)34-24(20)22(15-29)33-18/h2-3,12,16,18,20,22,24,29H,4-11,13-15H2,1H3,(H,26,31)/t18-,20-,22-,24+/m1/s1
InChIKeyQKKJQRMYAUQGIB-YWWGLXIYSA-N
XLogP1.21
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide with MolForge

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Related Compounds

N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
CID 54648091
N-[(1R,3S,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide
CID 54646329
N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide
CID 54648007
N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide
CID 54648005
methyl 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(oxane-4-carbonylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
CID 54646012
N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-(dimethylamino)acetamide
CID 54648515
N-[(1S,3S,4aS,9aR)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide
CID 54647230
N-[(1S,3S,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide
CID 54647234
1-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-(4-fluorophenyl)urea
CID 54647896
1-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-(4-fluorophenyl)urea
CID 54647898
N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-methoxyacetamide
CID 54648186
N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide
CID 54645813

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide?
The IUPAC name of N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide (CID 54648542) is N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide?
The canonical SMILES for N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide is CN1CCN(C(=O)C[C@H]2C[C@@H]3c4cc(NC(=O)C5CCOCC5)ccc4O[C@@H]3[C@@H](CO)O2)CC1.
What is the InChIKey of N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide?
The InChIKey is QKKJQRMYAUQGIB-YWWGLXIYSA-N. The full InChI is InChI=1S/C25H35N3O6/c1-27-6-8-28(9-7-27)23(30)14-18-13-20-19-12-17(26-25(31)16-4-10-32-11-5-16)2-3-21(19)34-24(20)22(15-29)33-18/h2-3,12,16,18,20,22,24,29H,4-11,13-15H2,1H3,(H,26,31)/t18-,20-,22-,24+/m1/s1.
What are the key properties of N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide?
N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide has a molecular weight of 473.57 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide is sourced from PubChem (CID 54648542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).