1-[(1S,3R,4aR,9aS)-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]-3-cyclopentylurea

C29H35N3O5 — CID 54646833

IUPAC1-[(1S,3R,4aR,9aS)-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]-3-cyclopentylurea
SMILESO=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@H]1O2)NC1CCCC1
InChIInChI=1S/C29H35N3O5/c33-17-26-28-24(14-22(36-26)15-27(34)32-12-11-18-5-1-2-6-19(18)16-32)23-13-21(9-10-25(23)37-28)31-29(35)30-20-7-3-4-8-20/h1-2,5-6,9-10,13,20,22,24,26,28,33H,3-4,7-8,11-12,14-17H2,(H2,30,31,35)/t22-,24-,26+,28+/m1/s1
InChIKeyCCPPHWSSNDXPED-GJPOJPNFSA-N
MW505.62 g/mol
LogP3.72
Rot. Bonds5

About 1-[(1S,3R,4aR,9aS)-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]-3-cyclopentylurea

1-[(1S,3R,4aR,9aS)-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]-3-cyclopentylurea (PubChem CID 54646833) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is 1-[(1S,3R,4aR,9aS)-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]-3-cyclopentylurea.

Molecular Properties

Compound Name1-[(1S,3R,4aR,9aS)-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]-3-cyclopentylurea
PubChem CID54646833
Molecular FormulaC29H35N3O5
Molecular Weight505.62 g/mol
Exact Mass505.26
IUPAC Name1-[(1S,3R,4aR,9aS)-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]-3-cyclopentylurea
SMILESO=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@H]1O2)NC1CCCC1
InChIInChI=1S/C29H35N3O5/c33-17-26-28-24(14-22(36-26)15-27(34)32-12-11-18-5-1-2-6-19(18)16-32)23-13-21(9-10-25(23)37-28)31-29(35)30-20-7-3-4-8-20/h1-2,5-6,9-10,13,20,22,24,26,28,33H,3-4,7-8,11-12,14-17H2,(H2,30,31,35)/t22-,24-,26+,28+/m1/s1
InChIKeyCCPPHWSSNDXPED-GJPOJPNFSA-N
XLogP3.72
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,3R,4aR,9aS)-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]-3-cyclopentylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R,4aR,9aS)-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]-3-cyclopentylurea?
The IUPAC name of 1-[(1S,3R,4aR,9aS)-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]-3-cyclopentylurea (CID 54646833) is 1-[(1S,3R,4aR,9aS)-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]-3-cyclopentylurea.
What is the SMILES notation for 1-[(1S,3R,4aR,9aS)-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]-3-cyclopentylurea?
The canonical SMILES for 1-[(1S,3R,4aR,9aS)-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]-3-cyclopentylurea is O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@H]1O2)NC1CCCC1.
What is the InChIKey of 1-[(1S,3R,4aR,9aS)-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]-3-cyclopentylurea?
The InChIKey is CCPPHWSSNDXPED-GJPOJPNFSA-N. The full InChI is InChI=1S/C29H35N3O5/c33-17-26-28-24(14-22(36-26)15-27(34)32-12-11-18-5-1-2-6-19(18)16-32)23-13-21(9-10-25(23)37-28)31-29(35)30-20-7-3-4-8-20/h1-2,5-6,9-10,13,20,22,24,26,28,33H,3-4,7-8,11-12,14-17H2,(H2,30,31,35)/t22-,24-,26+,28+/m1/s1.
What are the key properties of 1-[(1S,3R,4aR,9aS)-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]-3-cyclopentylurea?
1-[(1S,3R,4aR,9aS)-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]-3-cyclopentylurea has a molecular weight of 505.62 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R,4aR,9aS)-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]-3-cyclopentylurea is sourced from PubChem (CID 54646833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).