1-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-methyl-N-[(1-methyl-3-oxo-4H-isoquinolin-4-yl)methyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide

C39H45F3N8O2 — CID 138733724

IUPAC1-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-methyl-N-[(1-methyl-3-oxo-4H-isoquinolin-4-yl)methyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
SMILESCC1=NC(=O)C(CNC(=O)c2cc3c(-c4ccc(N5CCC(N)CC5)nc4)ccn3c(C(C)N3CCN(CC(F)(F)F)CC3)c2C)c2ccccc21
InChIInChI=1S/C39H45F3N8O2/c1-24-32(37(51)45-22-33-31-7-5-4-6-29(31)25(2)46-38(33)52)20-34-30(27-8-9-35(44-21-27)49-13-10-28(43)11-14-49)12-15-50(34)36(24)26(3)48-18-16-47(17-19-48)23-39(40,41)42/h4-9,12,15,20-21,26,28,33H,10-11,13-14,16-19,22-23,43H2,1-3H3,(H,45,51)
InChIKeyWMPOKQCXPLCBRV-UHFFFAOYSA-N
MW714.84 g/mol
LogP5.34
Rot. Bonds8

About 1-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-methyl-N-[(1-methyl-3-oxo-4H-isoquinolin-4-yl)methyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide

1-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-methyl-N-[(1-methyl-3-oxo-4H-isoquinolin-4-yl)methyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide (PubChem CID 138733724) has the molecular formula C39H45F3N8O2 and a molecular weight of 714.84 g/mol. Its IUPAC name is 1-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-methyl-N-[(1-methyl-3-oxo-4H-isoquinolin-4-yl)methyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide.

Molecular Properties

Compound Name1-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-methyl-N-[(1-methyl-3-oxo-4H-isoquinolin-4-yl)methyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
PubChem CID138733724
Molecular FormulaC39H45F3N8O2
Molecular Weight714.84 g/mol
Exact Mass714.36
IUPAC Name1-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-methyl-N-[(1-methyl-3-oxo-4H-isoquinolin-4-yl)methyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
SMILESCC1=NC(=O)C(CNC(=O)c2cc3c(-c4ccc(N5CCC(N)CC5)nc4)ccn3c(C(C)N3CCN(CC(F)(F)F)CC3)c2C)c2ccccc21
InChIInChI=1S/C39H45F3N8O2/c1-24-32(37(51)45-22-33-31-7-5-4-6-29(31)25(2)46-38(33)52)20-34-30(27-8-9-35(44-21-27)49-13-10-28(43)11-14-49)12-15-50(34)36(24)26(3)48-18-16-47(17-19-48)23-39(40,41)42/h4-9,12,15,20-21,26,28,33H,10-11,13-14,16-19,22-23,43H2,1-3H3,(H,45,51)
InChIKeyWMPOKQCXPLCBRV-UHFFFAOYSA-N
XLogP5.34
TPSA111.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.84
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-methyl-N-[(1-methyl-3-oxo-4H-isoquinolin-4-yl)methyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-methyl-N-[(1-methyl-3-oxo-4H-isoquinolin-4-yl)methyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The IUPAC name of 1-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-methyl-N-[(1-methyl-3-oxo-4H-isoquinolin-4-yl)methyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide (CID 138733724) is 1-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-methyl-N-[(1-methyl-3-oxo-4H-isoquinolin-4-yl)methyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide.
What is the SMILES notation for 1-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-methyl-N-[(1-methyl-3-oxo-4H-isoquinolin-4-yl)methyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The canonical SMILES for 1-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-methyl-N-[(1-methyl-3-oxo-4H-isoquinolin-4-yl)methyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide is CC1=NC(=O)C(CNC(=O)c2cc3c(-c4ccc(N5CCC(N)CC5)nc4)ccn3c(C(C)N3CCN(CC(F)(F)F)CC3)c2C)c2ccccc21.
What is the InChIKey of 1-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-methyl-N-[(1-methyl-3-oxo-4H-isoquinolin-4-yl)methyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The InChIKey is WMPOKQCXPLCBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F3N8O2/c1-24-32(37(51)45-22-33-31-7-5-4-6-29(31)25(2)46-38(33)52)20-34-30(27-8-9-35(44-21-27)49-13-10-28(43)11-14-49)12-15-50(34)36(24)26(3)48-18-16-47(17-19-48)23-39(40,41)42/h4-9,12,15,20-21,26,28,33H,10-11,13-14,16-19,22-23,43H2,1-3H3,(H,45,51).
What are the key properties of 1-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-methyl-N-[(1-methyl-3-oxo-4H-isoquinolin-4-yl)methyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
1-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-methyl-N-[(1-methyl-3-oxo-4H-isoquinolin-4-yl)methyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide has a molecular weight of 714.84 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-methyl-N-[(1-methyl-3-oxo-4H-isoquinolin-4-yl)methyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide is sourced from PubChem (CID 138733724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).