6-[4-[[[(Z)-4-(9H-fluoren-9-yl)but-2-enoyl]amino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyridine-3-carboxamide;molecular hydrogen

C34H42N4O4 — CID 143172533

IUPAC6-[4-[[[(Z)-4-(9H-fluoren-9-yl)but-2-enoyl]amino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyridine-3-carboxamide;molecular hydrogen
SMILESO=C(/C=C\CC1c2ccccc2-c2ccccc21)NCC1CCN(c2ccc(C(=O)NOC3CCCCO3)cn2)CC1.[H][H].[H][H]
InChIInChI=1S/C34H38N4O4.2H2/c39-32(13-7-12-30-28-10-3-1-8-26(28)27-9-2-4-11-29(27)30)36-22-24-17-19-38(20-18-24)31-16-15-25(23-35-31)34(40)37-42-33-14-5-6-21-41-33;;/h1-4,7-11,13,15-16,23-24,30,33H,5-6,12,14,17-22H2,(H,36,39)(H,37,40);2*1H/b13-7-;;
InChIKeyXYIDTSIAPMPBEN-ZFPLEQNJSA-N
MW570.73 g/mol
LogP5.85
Rot. Bonds9

About 6-[4-[[[(Z)-4-(9H-fluoren-9-yl)but-2-enoyl]amino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyridine-3-carboxamide;molecular hydrogen

6-[4-[[[(Z)-4-(9H-fluoren-9-yl)but-2-enoyl]amino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyridine-3-carboxamide;molecular hydrogen (PubChem CID 143172533) has the molecular formula C34H42N4O4 and a molecular weight of 570.73 g/mol. Its IUPAC name is 6-[4-[[[(Z)-4-(9H-fluoren-9-yl)but-2-enoyl]amino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyridine-3-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name6-[4-[[[(Z)-4-(9H-fluoren-9-yl)but-2-enoyl]amino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyridine-3-carboxamide;molecular hydrogen
PubChem CID143172533
Molecular FormulaC34H42N4O4
Molecular Weight570.73 g/mol
Exact Mass570.32
IUPAC Name6-[4-[[[(Z)-4-(9H-fluoren-9-yl)but-2-enoyl]amino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyridine-3-carboxamide;molecular hydrogen
SMILESO=C(/C=C\CC1c2ccccc2-c2ccccc21)NCC1CCN(c2ccc(C(=O)NOC3CCCCO3)cn2)CC1.[H][H].[H][H]
InChIInChI=1S/C34H38N4O4.2H2/c39-32(13-7-12-30-28-10-3-1-8-26(28)27-9-2-4-11-29(27)30)36-22-24-17-19-38(20-18-24)31-16-15-25(23-35-31)34(40)37-42-33-14-5-6-21-41-33;;/h1-4,7-11,13,15-16,23-24,30,33H,5-6,12,14,17-22H2,(H,36,39)(H,37,40);2*1H/b13-7-;;
InChIKeyXYIDTSIAPMPBEN-ZFPLEQNJSA-N
XLogP5.85
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[[(Z)-4-(9H-fluoren-9-yl)but-2-enoyl]amino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyridine-3-carboxamide;molecular hydrogen?
The IUPAC name of 6-[4-[[[(Z)-4-(9H-fluoren-9-yl)but-2-enoyl]amino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyridine-3-carboxamide;molecular hydrogen (CID 143172533) is 6-[4-[[[(Z)-4-(9H-fluoren-9-yl)but-2-enoyl]amino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyridine-3-carboxamide;molecular hydrogen.
What is the SMILES notation for 6-[4-[[[(Z)-4-(9H-fluoren-9-yl)but-2-enoyl]amino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyridine-3-carboxamide;molecular hydrogen?
The canonical SMILES for 6-[4-[[[(Z)-4-(9H-fluoren-9-yl)but-2-enoyl]amino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyridine-3-carboxamide;molecular hydrogen is O=C(/C=C\CC1c2ccccc2-c2ccccc21)NCC1CCN(c2ccc(C(=O)NOC3CCCCO3)cn2)CC1.[H][H].[H][H].
What is the InChIKey of 6-[4-[[[(Z)-4-(9H-fluoren-9-yl)but-2-enoyl]amino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyridine-3-carboxamide;molecular hydrogen?
The InChIKey is XYIDTSIAPMPBEN-ZFPLEQNJSA-N. The full InChI is InChI=1S/C34H38N4O4.2H2/c39-32(13-7-12-30-28-10-3-1-8-26(28)27-9-2-4-11-29(27)30)36-22-24-17-19-38(20-18-24)31-16-15-25(23-35-31)34(40)37-42-33-14-5-6-21-41-33;;/h1-4,7-11,13,15-16,23-24,30,33H,5-6,12,14,17-22H2,(H,36,39)(H,37,40);2*1H/b13-7-;;.
What are the key properties of 6-[4-[[[(Z)-4-(9H-fluoren-9-yl)but-2-enoyl]amino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyridine-3-carboxamide;molecular hydrogen?
6-[4-[[[(Z)-4-(9H-fluoren-9-yl)but-2-enoyl]amino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyridine-3-carboxamide;molecular hydrogen has a molecular weight of 570.73 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[[(Z)-4-(9H-fluoren-9-yl)but-2-enoyl]amino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyridine-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 143172533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).