5-[(1-acetylpiperidin-4-yl)-ethylamino]-2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide

C27H34BrN5O3 — CID 156907516

IUPAC5-[(1-acetylpiperidin-4-yl)-ethylamino]-2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide
SMILESCCN(c1c(C)c(C(=O)NCC2C(=O)N=C(C)C=C2C)cc2cc(Br)cn12)C1CCN(C(C)=O)CC1
InChIInChI=1S/C27H34BrN5O3/c1-6-32(21-7-9-31(10-8-21)19(5)34)27-18(4)23(13-22-12-20(28)15-33(22)27)25(35)29-14-24-16(2)11-17(3)30-26(24)36/h11-13,15,21,24H,6-10,14H2,1-5H3,(H,29,35)
InChIKeyLVHHNQKBERXLNM-UHFFFAOYSA-N
MW556.51 g/mol
LogP4.14
Rot. Bonds6

About 5-[(1-acetylpiperidin-4-yl)-ethylamino]-2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide

5-[(1-acetylpiperidin-4-yl)-ethylamino]-2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide (PubChem CID 156907516) has the molecular formula C27H34BrN5O3 and a molecular weight of 556.51 g/mol. Its IUPAC name is 5-[(1-acetylpiperidin-4-yl)-ethylamino]-2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide.

Molecular Properties

Compound Name5-[(1-acetylpiperidin-4-yl)-ethylamino]-2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide
PubChem CID156907516
Molecular FormulaC27H34BrN5O3
Molecular Weight556.51 g/mol
Exact Mass555.18
IUPAC Name5-[(1-acetylpiperidin-4-yl)-ethylamino]-2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide
SMILESCCN(c1c(C)c(C(=O)NCC2C(=O)N=C(C)C=C2C)cc2cc(Br)cn12)C1CCN(C(C)=O)CC1
InChIInChI=1S/C27H34BrN5O3/c1-6-32(21-7-9-31(10-8-21)19(5)34)27-18(4)23(13-22-12-20(28)15-33(22)27)25(35)29-14-24-16(2)11-17(3)30-26(24)36/h11-13,15,21,24H,6-10,14H2,1-5H3,(H,29,35)
InChIKeyLVHHNQKBERXLNM-UHFFFAOYSA-N
XLogP4.14
TPSA86.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.51
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-acetylpiperidin-4-yl)-ethylamino]-2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide?
The IUPAC name of 5-[(1-acetylpiperidin-4-yl)-ethylamino]-2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide (CID 156907516) is 5-[(1-acetylpiperidin-4-yl)-ethylamino]-2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide.
What is the SMILES notation for 5-[(1-acetylpiperidin-4-yl)-ethylamino]-2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide?
The canonical SMILES for 5-[(1-acetylpiperidin-4-yl)-ethylamino]-2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide is CCN(c1c(C)c(C(=O)NCC2C(=O)N=C(C)C=C2C)cc2cc(Br)cn12)C1CCN(C(C)=O)CC1.
What is the InChIKey of 5-[(1-acetylpiperidin-4-yl)-ethylamino]-2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide?
The InChIKey is LVHHNQKBERXLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BrN5O3/c1-6-32(21-7-9-31(10-8-21)19(5)34)27-18(4)23(13-22-12-20(28)15-33(22)27)25(35)29-14-24-16(2)11-17(3)30-26(24)36/h11-13,15,21,24H,6-10,14H2,1-5H3,(H,29,35).
What are the key properties of 5-[(1-acetylpiperidin-4-yl)-ethylamino]-2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide?
5-[(1-acetylpiperidin-4-yl)-ethylamino]-2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide has a molecular weight of 556.51 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-acetylpiperidin-4-yl)-ethylamino]-2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide is sourced from PubChem (CID 156907516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).