1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-N-methyl-4-(2-piperidin-4-ylethynyl)isoquinoline-6-carboxamide

About 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-N-methyl-4-(2-piperidin-4-ylethynyl)isoquinoline-6-carboxamide

1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-N-methyl-4-(2-piperidin-4-ylethynyl)isoquinoline-6-carboxamide (PubChem CID 167418119) has the molecular formula C26H31FN4O4 and a molecular weight of 482.56 g/mol. Its IUPAC name is 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-N-methyl-4-(2-piperidin-4-ylethynyl)isoquinoline-6-carboxamide.

Molecular Properties

Compound Name	1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-N-methyl-4-(2-piperidin-4-ylethynyl)isoquinoline-6-carboxamide
PubChem CID	167418119
Molecular Formula	C26H31FN4O4
Molecular Weight	482.56 g/mol
Exact Mass	482.23
IUPAC Name	1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-N-methyl-4-(2-piperidin-4-ylethynyl)isoquinoline-6-carboxamide
SMILES	CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#CC2CCNCC2)c2cc(C(=O)NC)c(OC)cc12
InChI	InChI=1S/C26H31FN4O4/c1-4-17-21(31-25(33)23(17)27)14-35-26-19-12-22(34-3)20(24(32)28-2)11-18(19)16(13-30-26)6-5-15-7-9-29-10-8-15/h11-13,15,17,21,23,29H,4,7-10,14H2,1-3H3,(H,28,32)(H,31,33)/t17-,21+,23-/m0/s1
InChIKey	SYUPIEOOZQJCOY-LXBDKUERSA-N
XLogP	2.20
TPSA	101.58 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-N-methyl-4-(2-piperidin-4-ylethynyl)isoquinoline-6-carboxamide?

The IUPAC name of 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-N-methyl-4-(2-piperidin-4-ylethynyl)isoquinoline-6-carboxamide (CID 167418119) is 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-N-methyl-4-(2-piperidin-4-ylethynyl)isoquinoline-6-carboxamide.

What is the SMILES notation for 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-N-methyl-4-(2-piperidin-4-ylethynyl)isoquinoline-6-carboxamide?

The canonical SMILES for 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-N-methyl-4-(2-piperidin-4-ylethynyl)isoquinoline-6-carboxamide is CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#CC2CCNCC2)c2cc(C(=O)NC)c(OC)cc12.

What is the InChIKey of 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-N-methyl-4-(2-piperidin-4-ylethynyl)isoquinoline-6-carboxamide?

The InChIKey is SYUPIEOOZQJCOY-LXBDKUERSA-N. The full InChI is InChI=1S/C26H31FN4O4/c1-4-17-21(31-25(33)23(17)27)14-35-26-19-12-22(34-3)20(24(32)28-2)11-18(19)16(13-30-26)6-5-15-7-9-29-10-8-15/h11-13,15,17,21,23,29H,4,7-10,14H2,1-3H3,(H,28,32)(H,31,33)/t17-,21+,23-/m0/s1.

What are the key properties of 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-N-methyl-4-(2-piperidin-4-ylethynyl)isoquinoline-6-carboxamide?

1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-N-methyl-4-(2-piperidin-4-ylethynyl)isoquinoline-6-carboxamide has a molecular weight of 482.56 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-N-methyl-4-(2-piperidin-4-ylethynyl)isoquinoline-6-carboxamide is sourced from PubChem (CID 167418119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).