2-chloro-N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]pyridine-3-carboxamide

C25H24ClN3O4 — CID 125428010

IUPAC2-chloro-N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]pyridine-3-carboxamide
SMILESCOc1c2c(cc3c1[C@H](Cc1ccc(NC(=O)c4cccnc4Cl)cc1)N(C)CC3)OCO2
InChIInChI=1S/C25H24ClN3O4/c1-29-11-9-16-13-20-22(33-14-32-20)23(31-2)21(16)19(29)12-15-5-7-17(8-6-15)28-25(30)18-4-3-10-27-24(18)26/h3-8,10,13,19H,9,11-12,14H2,1-2H3,(H,28,30)/t19-/m0/s1
InChIKeyRRMDJTLJXNRICM-IBGZPJMESA-N
MW465.94 g/mol
LogP4.50
Rot. Bonds5

About 2-chloro-N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]pyridine-3-carboxamide

2-chloro-N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]pyridine-3-carboxamide (PubChem CID 125428010) has the molecular formula C25H24ClN3O4 and a molecular weight of 465.94 g/mol. Its IUPAC name is 2-chloro-N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]pyridine-3-carboxamide
PubChem CID125428010
Molecular FormulaC25H24ClN3O4
Molecular Weight465.94 g/mol
Exact Mass465.15
IUPAC Name2-chloro-N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]pyridine-3-carboxamide
SMILESCOc1c2c(cc3c1[C@H](Cc1ccc(NC(=O)c4cccnc4Cl)cc1)N(C)CC3)OCO2
InChIInChI=1S/C25H24ClN3O4/c1-29-11-9-16-13-20-22(33-14-32-20)23(31-2)21(16)19(29)12-15-5-7-17(8-6-15)28-25(30)18-4-3-10-27-24(18)26/h3-8,10,13,19H,9,11-12,14H2,1-2H3,(H,28,30)/t19-/m0/s1
InChIKeyRRMDJTLJXNRICM-IBGZPJMESA-N
XLogP4.50
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-chloro-N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]pyridine-3-carboxamide (CID 125428010) is 2-chloro-N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]pyridine-3-carboxamide is COc1c2c(cc3c1[C@H](Cc1ccc(NC(=O)c4cccnc4Cl)cc1)N(C)CC3)OCO2.
What is the InChIKey of 2-chloro-N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]pyridine-3-carboxamide?
The InChIKey is RRMDJTLJXNRICM-IBGZPJMESA-N. The full InChI is InChI=1S/C25H24ClN3O4/c1-29-11-9-16-13-20-22(33-14-32-20)23(31-2)21(16)19(29)12-15-5-7-17(8-6-15)28-25(30)18-4-3-10-27-24(18)26/h3-8,10,13,19H,9,11-12,14H2,1-2H3,(H,28,30)/t19-/m0/s1.
What are the key properties of 2-chloro-N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]pyridine-3-carboxamide?
2-chloro-N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]pyridine-3-carboxamide has a molecular weight of 465.94 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 125428010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).