(5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-N-pentyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide

C27H34N2O7 — CID 71506456

IUPAC(5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-N-pentyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide
SMILESCCCCCNC(=O)N1CCc2cc3c(c(OC)c2[C@@H]1[C@H]1OCc2c1ccc(OC)c2OC)OCO3
InChIInChI=1S/C27H34N2O7/c1-5-6-7-11-28-27(30)29-12-10-16-13-20-25(36-15-35-20)26(33-4)21(16)22(29)24-17-8-9-19(31-2)23(32-3)18(17)14-34-24/h8-9,13,22,24H,5-7,10-12,14-15H2,1-4H3,(H,28,30)/t22-,24+/m1/s1
InChIKeyVVKPPLAPIJCQAN-VWNXMTODSA-N
MW498.58 g/mol
LogP4.51
Rot. Bonds8

About (5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-N-pentyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide

(5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-N-pentyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide (PubChem CID 71506456) has the molecular formula C27H34N2O7 and a molecular weight of 498.58 g/mol. Its IUPAC name is (5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-N-pentyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide.

Molecular Properties

Compound Name(5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-N-pentyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide
PubChem CID71506456
Molecular FormulaC27H34N2O7
Molecular Weight498.58 g/mol
Exact Mass498.24
IUPAC Name(5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-N-pentyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide
SMILESCCCCCNC(=O)N1CCc2cc3c(c(OC)c2[C@@H]1[C@H]1OCc2c1ccc(OC)c2OC)OCO3
InChIInChI=1S/C27H34N2O7/c1-5-6-7-11-28-27(30)29-12-10-16-13-20-25(36-15-35-20)26(33-4)21(16)22(29)24-17-8-9-19(31-2)23(32-3)18(17)14-34-24/h8-9,13,22,24H,5-7,10-12,14-15H2,1-4H3,(H,28,30)/t22-,24+/m1/s1
InChIKeyVVKPPLAPIJCQAN-VWNXMTODSA-N
XLogP4.51
TPSA87.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-N-pentyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-N-pentyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide?
The IUPAC name of (5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-N-pentyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide (CID 71506456) is (5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-N-pentyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide.
What is the SMILES notation for (5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-N-pentyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide?
The canonical SMILES for (5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-N-pentyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide is CCCCCNC(=O)N1CCc2cc3c(c(OC)c2[C@@H]1[C@H]1OCc2c1ccc(OC)c2OC)OCO3.
What is the InChIKey of (5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-N-pentyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide?
The InChIKey is VVKPPLAPIJCQAN-VWNXMTODSA-N. The full InChI is InChI=1S/C27H34N2O7/c1-5-6-7-11-28-27(30)29-12-10-16-13-20-25(36-15-35-20)26(33-4)21(16)22(29)24-17-8-9-19(31-2)23(32-3)18(17)14-34-24/h8-9,13,22,24H,5-7,10-12,14-15H2,1-4H3,(H,28,30)/t22-,24+/m1/s1.
What are the key properties of (5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-N-pentyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide?
(5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-N-pentyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide has a molecular weight of 498.58 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-N-pentyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide is sourced from PubChem (CID 71506456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).