N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide

C27H32N2O6 — CID 54645837

IUPACN-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
SMILESCOc1ccc(CNC(=O)C[C@@H]2C[C@H]3c4cc(NC(=O)C5CCC5)ccc4O[C@H]3[C@H](CO)O2)cc1
InChIInChI=1S/C27H32N2O6/c1-33-19-8-5-16(6-9-19)14-28-25(31)13-20-12-22-21-11-18(29-27(32)17-3-2-4-17)7-10-23(21)35-26(22)24(15-30)34-20/h5-11,17,20,22,24,26,30H,2-4,12-15H2,1H3,(H,28,31)(H,29,32)/t20-,22-,24-,26+/m0/s1
InChIKeyQQFSWHWRRZLIPD-IFPZXYOKSA-N
MW480.56 g/mol
LogP3.13
Rot. Bonds8

About N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide

N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide (PubChem CID 54645837) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
PubChem CID54645837
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC NameN-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
SMILESCOc1ccc(CNC(=O)C[C@@H]2C[C@H]3c4cc(NC(=O)C5CCC5)ccc4O[C@H]3[C@H](CO)O2)cc1
InChIInChI=1S/C27H32N2O6/c1-33-19-8-5-16(6-9-19)14-28-25(31)13-20-12-22-21-11-18(29-27(32)17-3-2-4-17)7-10-23(21)35-26(22)24(15-30)34-20/h5-11,17,20,22,24,26,30H,2-4,12-15H2,1H3,(H,28,31)(H,29,32)/t20-,22-,24-,26+/m0/s1
InChIKeyQQFSWHWRRZLIPD-IFPZXYOKSA-N
XLogP3.13
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide with MolForge

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Related Compounds

N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
CID 54645841
N-[(1S,3S,4aR,9aS)-3-[2-(benzylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
CID 54648777
N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
CID 54647217
2-[(1R,3R,4aS,9aR)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 54647875
2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 54647153
2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 54647149
2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 54647990
2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 54647988
2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 54647987
N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(propylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
CID 54648521
N-[(1S,3R,4aR,9aS)-3-[2-(benzylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide
CID 54648594
N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
CID 54648540

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide?
The IUPAC name of N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide (CID 54645837) is N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide is COc1ccc(CNC(=O)C[C@@H]2C[C@H]3c4cc(NC(=O)C5CCC5)ccc4O[C@H]3[C@H](CO)O2)cc1.
What is the InChIKey of N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide?
The InChIKey is QQFSWHWRRZLIPD-IFPZXYOKSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-33-19-8-5-16(6-9-19)14-28-25(31)13-20-12-22-21-11-18(29-27(32)17-3-2-4-17)7-10-23(21)35-26(22)24(15-30)34-20/h5-11,17,20,22,24,26,30H,2-4,12-15H2,1H3,(H,28,31)(H,29,32)/t20-,22-,24-,26+/m0/s1.
What are the key properties of N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide?
N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide has a molecular weight of 480.56 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide is sourced from PubChem (CID 54645837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).