(5R)-9-chloro-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-N,N-diethyl-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide

C26H31ClN2O7 — CID 86287595

IUPAC(5R)-9-chloro-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-N,N-diethyl-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide
SMILESCCN(CC)C(=O)N1CCc2c(Cl)c3c(c(OC)c2[C@@H]1[C@H]1OCc2c1ccc(OC)c2OC)OCO3
InChIInChI=1S/C26H31ClN2O7/c1-6-28(7-2)26(30)29-11-10-15-18(23(33-5)25-24(19(15)27)35-13-36-25)20(29)22-14-8-9-17(31-3)21(32-4)16(14)12-34-22/h8-9,20,22H,6-7,10-13H2,1-5H3/t20-,22+/m1/s1
InChIKeyJARGPPMHHKTUGR-IRLDBZIGSA-N
MW518.99 g/mol
LogP4.73
Rot. Bonds6

About (5R)-9-chloro-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-N,N-diethyl-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide

(5R)-9-chloro-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-N,N-diethyl-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide (PubChem CID 86287595) has the molecular formula C26H31ClN2O7 and a molecular weight of 518.99 g/mol. Its IUPAC name is (5R)-9-chloro-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-N,N-diethyl-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide.

Molecular Properties

Compound Name(5R)-9-chloro-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-N,N-diethyl-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide
PubChem CID86287595
Molecular FormulaC26H31ClN2O7
Molecular Weight518.99 g/mol
Exact Mass518.18
IUPAC Name(5R)-9-chloro-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-N,N-diethyl-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide
SMILESCCN(CC)C(=O)N1CCc2c(Cl)c3c(c(OC)c2[C@@H]1[C@H]1OCc2c1ccc(OC)c2OC)OCO3
InChIInChI=1S/C26H31ClN2O7/c1-6-28(7-2)26(30)29-11-10-15-18(23(33-5)25-24(19(15)27)35-13-36-25)20(29)22-14-8-9-17(31-3)21(32-4)16(14)12-34-22/h8-9,20,22H,6-7,10-13H2,1-5H3/t20-,22+/m1/s1
InChIKeyJARGPPMHHKTUGR-IRLDBZIGSA-N
XLogP4.73
TPSA78.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.99
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5R)-9-chloro-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-N,N-diethyl-4-methoxy-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)-9-chloro-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-N,N-diethyl-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide?
The IUPAC name of (5R)-9-chloro-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-N,N-diethyl-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide (CID 86287595) is (5R)-9-chloro-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-N,N-diethyl-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide.
What is the SMILES notation for (5R)-9-chloro-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-N,N-diethyl-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide?
The canonical SMILES for (5R)-9-chloro-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-N,N-diethyl-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide is CCN(CC)C(=O)N1CCc2c(Cl)c3c(c(OC)c2[C@@H]1[C@H]1OCc2c1ccc(OC)c2OC)OCO3.
What is the InChIKey of (5R)-9-chloro-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-N,N-diethyl-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide?
The InChIKey is JARGPPMHHKTUGR-IRLDBZIGSA-N. The full InChI is InChI=1S/C26H31ClN2O7/c1-6-28(7-2)26(30)29-11-10-15-18(23(33-5)25-24(19(15)27)35-13-36-25)20(29)22-14-8-9-17(31-3)21(32-4)16(14)12-34-22/h8-9,20,22H,6-7,10-13H2,1-5H3/t20-,22+/m1/s1.
What are the key properties of (5R)-9-chloro-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-N,N-diethyl-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide?
(5R)-9-chloro-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-N,N-diethyl-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide has a molecular weight of 518.99 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-chloro-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-N,N-diethyl-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide is sourced from PubChem (CID 86287595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).