N-[3-[(2S,4R)-4-(diethylamino)oxan-2-yl]phenyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide

C25H36N4O2 — CID 110129969

IUPACN-[3-[(2S,4R)-4-(diethylamino)oxan-2-yl]phenyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide
SMILESCCN(CC)[C@@H]1CCO[C@H](c2cccc(NC(=O)c3n[nH]c4c3CCCCCC4)c2)C1
InChIInChI=1S/C25H36N4O2/c1-3-29(4-2)20-14-15-31-23(17-20)18-10-9-11-19(16-18)26-25(30)24-21-12-7-5-6-8-13-22(21)27-28-24/h9-11,16,20,23H,3-8,12-15,17H2,1-2H3,(H,26,30)(H,27,28)/t20-,23+/m1/s1
InChIKeyALJMJJJWRTUXFH-OFNKIYASSA-N
MW424.59 g/mol
LogP4.88
Rot. Bonds6

About N-[3-[(2S,4R)-4-(diethylamino)oxan-2-yl]phenyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide

N-[3-[(2S,4R)-4-(diethylamino)oxan-2-yl]phenyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide (PubChem CID 110129969) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is N-[3-[(2S,4R)-4-(diethylamino)oxan-2-yl]phenyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(2S,4R)-4-(diethylamino)oxan-2-yl]phenyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide
PubChem CID110129969
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC NameN-[3-[(2S,4R)-4-(diethylamino)oxan-2-yl]phenyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide
SMILESCCN(CC)[C@@H]1CCO[C@H](c2cccc(NC(=O)c3n[nH]c4c3CCCCCC4)c2)C1
InChIInChI=1S/C25H36N4O2/c1-3-29(4-2)20-14-15-31-23(17-20)18-10-9-11-19(16-18)26-25(30)24-21-12-7-5-6-8-13-22(21)27-28-24/h9-11,16,20,23H,3-8,12-15,17H2,1-2H3,(H,26,30)(H,27,28)/t20-,23+/m1/s1
InChIKeyALJMJJJWRTUXFH-OFNKIYASSA-N
XLogP4.88
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,4R)-4-(diethylamino)oxan-2-yl]phenyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide?
The IUPAC name of N-[3-[(2S,4R)-4-(diethylamino)oxan-2-yl]phenyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide (CID 110129969) is N-[3-[(2S,4R)-4-(diethylamino)oxan-2-yl]phenyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[(2S,4R)-4-(diethylamino)oxan-2-yl]phenyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-[3-[(2S,4R)-4-(diethylamino)oxan-2-yl]phenyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide is CCN(CC)[C@@H]1CCO[C@H](c2cccc(NC(=O)c3n[nH]c4c3CCCCCC4)c2)C1.
What is the InChIKey of N-[3-[(2S,4R)-4-(diethylamino)oxan-2-yl]phenyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide?
The InChIKey is ALJMJJJWRTUXFH-OFNKIYASSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-3-29(4-2)20-14-15-31-23(17-20)18-10-9-11-19(16-18)26-25(30)24-21-12-7-5-6-8-13-22(21)27-28-24/h9-11,16,20,23H,3-8,12-15,17H2,1-2H3,(H,26,30)(H,27,28)/t20-,23+/m1/s1.
What are the key properties of N-[3-[(2S,4R)-4-(diethylamino)oxan-2-yl]phenyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide?
N-[3-[(2S,4R)-4-(diethylamino)oxan-2-yl]phenyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide has a molecular weight of 424.59 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S,4R)-4-(diethylamino)oxan-2-yl]phenyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 110129969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).