1-[(1R,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]-3-(4-methoxyphenyl)urea

C26H31N3O7 — CID 54648264

IUPAC1-[(1R,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]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)N4CCOCC4)O[C@H](CO)[C@@H]2O3)cc1
InChIInChI=1S/C26H31N3O7/c1-33-18-5-2-16(3-6-18)27-26(32)28-17-4-7-22-20(12-17)21-13-19(35-23(15-30)25(21)36-22)14-24(31)29-8-10-34-11-9-29/h2-7,12,19,21,23,25,30H,8-11,13-15H2,1H3,(H2,27,28,32)/t19-,21+,23-,25-/m1/s1
InChIKeyDTSBIWWAPJKANM-RIPRBREISA-N
MW497.55 g/mol
LogP2.58
Rot. Bonds6

About 1-[(1R,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]-3-(4-methoxyphenyl)urea

1-[(1R,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]-3-(4-methoxyphenyl)urea (PubChem CID 54648264) has the molecular formula C26H31N3O7 and a molecular weight of 497.55 g/mol. Its IUPAC name is 1-[(1R,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]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(1R,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]-3-(4-methoxyphenyl)urea
PubChem CID54648264
Molecular FormulaC26H31N3O7
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC Name1-[(1R,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]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)N4CCOCC4)O[C@H](CO)[C@@H]2O3)cc1
InChIInChI=1S/C26H31N3O7/c1-33-18-5-2-16(3-6-18)27-26(32)28-17-4-7-22-20(12-17)21-13-19(35-23(15-30)25(21)36-22)14-24(31)29-8-10-34-11-9-29/h2-7,12,19,21,23,25,30H,8-11,13-15H2,1H3,(H2,27,28,32)/t19-,21+,23-,25-/m1/s1
InChIKeyDTSBIWWAPJKANM-RIPRBREISA-N
XLogP2.58
TPSA118.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[(1R,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]-3-(4-methoxyphenyl)urea with MolForge

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Related Compounds

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
2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide
CID 54647104
2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide
CID 54648358
2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide
CID 54647103
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
2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclopentylacetamide
CID 54648918
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
1-[(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]-3-[4-(trifluoromethyl)phenyl]urea
CID 54647144
methyl 2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
CID 54648197
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
2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 54647263
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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,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]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[(1R,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]-3-(4-methoxyphenyl)urea (CID 54648264) is 1-[(1R,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]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[(1R,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]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[(1R,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]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)N4CCOCC4)O[C@H](CO)[C@@H]2O3)cc1.
What is the InChIKey of 1-[(1R,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]-3-(4-methoxyphenyl)urea?
The InChIKey is DTSBIWWAPJKANM-RIPRBREISA-N. The full InChI is InChI=1S/C26H31N3O7/c1-33-18-5-2-16(3-6-18)27-26(32)28-17-4-7-22-20(12-17)21-13-19(35-23(15-30)25(21)36-22)14-24(31)29-8-10-34-11-9-29/h2-7,12,19,21,23,25,30H,8-11,13-15H2,1H3,(H2,27,28,32)/t19-,21+,23-,25-/m1/s1.
What are the key properties of 1-[(1R,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]-3-(4-methoxyphenyl)urea?
1-[(1R,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]-3-(4-methoxyphenyl)urea has a molecular weight of 497.55 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,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]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 54648264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).