2-chloro-5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-N-[(6-methoxy-4-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide

C27H36ClN5O3 — CID 156907581

IUPAC2-chloro-5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-N-[(6-methoxy-4-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide
SMILESCOC1=NC(=O)C(CNC(=O)c2cc3cc(Cl)cn3c(C(C)N3CCC(N(C)C)CC3)c2C)C(C)=C1
InChIInChI=1S/C27H36ClN5O3/c1-16-11-24(36-6)30-27(35)23(16)14-29-26(34)22-13-21-12-19(28)15-33(21)25(17(22)2)18(3)32-9-7-20(8-10-32)31(4)5/h11-13,15,18,20,23H,7-10,14H2,1-6H3,(H,29,34)
InChIKeySGHRLGCOYMFRMS-UHFFFAOYSA-N
MW514.07 g/mol
LogP3.87
Rot. Bonds6

About 2-chloro-5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-N-[(6-methoxy-4-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide

2-chloro-5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-N-[(6-methoxy-4-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide (PubChem CID 156907581) has the molecular formula C27H36ClN5O3 and a molecular weight of 514.07 g/mol. Its IUPAC name is 2-chloro-5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-N-[(6-methoxy-4-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide.

Molecular Properties

Compound Name2-chloro-5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-N-[(6-methoxy-4-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide
PubChem CID156907581
Molecular FormulaC27H36ClN5O3
Molecular Weight514.07 g/mol
Exact Mass513.25
IUPAC Name2-chloro-5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-N-[(6-methoxy-4-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide
SMILESCOC1=NC(=O)C(CNC(=O)c2cc3cc(Cl)cn3c(C(C)N3CCC(N(C)C)CC3)c2C)C(C)=C1
InChIInChI=1S/C27H36ClN5O3/c1-16-11-24(36-6)30-27(35)23(16)14-29-26(34)22-13-21-12-19(28)15-33(21)25(17(22)2)18(3)32-9-7-20(8-10-32)31(4)5/h11-13,15,18,20,23H,7-10,14H2,1-6H3,(H,29,34)
InChIKeySGHRLGCOYMFRMS-UHFFFAOYSA-N
XLogP3.87
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.07
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-chloro-5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-N-[(6-methoxy-4-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-N-[(6-methoxy-4-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide?
The IUPAC name of 2-chloro-5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-N-[(6-methoxy-4-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide (CID 156907581) is 2-chloro-5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-N-[(6-methoxy-4-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide.
What is the SMILES notation for 2-chloro-5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-N-[(6-methoxy-4-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide?
The canonical SMILES for 2-chloro-5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-N-[(6-methoxy-4-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide is COC1=NC(=O)C(CNC(=O)c2cc3cc(Cl)cn3c(C(C)N3CCC(N(C)C)CC3)c2C)C(C)=C1.
What is the InChIKey of 2-chloro-5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-N-[(6-methoxy-4-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide?
The InChIKey is SGHRLGCOYMFRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN5O3/c1-16-11-24(36-6)30-27(35)23(16)14-29-26(34)22-13-21-12-19(28)15-33(21)25(17(22)2)18(3)32-9-7-20(8-10-32)31(4)5/h11-13,15,18,20,23H,7-10,14H2,1-6H3,(H,29,34).
What are the key properties of 2-chloro-5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-N-[(6-methoxy-4-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide?
2-chloro-5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-N-[(6-methoxy-4-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide has a molecular weight of 514.07 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-N-[(6-methoxy-4-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide is sourced from PubChem (CID 156907581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).