N-[4-[[(2R,4aR,10aS)-2,7-dihydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl]-1,2-oxazole-5-carboxamide

C28H28N2O4 — CID 68580764

IUPACN-[4-[[(2R,4aR,10aS)-2,7-dihydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl]-1,2-oxazole-5-carboxamide
SMILESCC#C[C@@]1(O)CC[C@]2(Cc3ccc(NC(=O)c4ccno4)cc3)c3ccc(O)cc3CC[C@H]2C1
InChIInChI=1S/C28H28N2O4/c1-2-12-27(33)13-14-28(21(18-27)6-5-20-16-23(31)9-10-24(20)28)17-19-3-7-22(8-4-19)30-26(32)25-11-15-29-34-25/h3-4,7-11,15-16,21,31,33H,5-6,13-14,17-18H2,1H3,(H,30,32)/t21-,27+,28+/m0/s1
InChIKeyUQYIAFYKHZBVMK-GJJMEYSYSA-N
MW456.54 g/mol
LogP4.61
Rot. Bonds4

About N-[4-[[(2R,4aR,10aS)-2,7-dihydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl]-1,2-oxazole-5-carboxamide

N-[4-[[(2R,4aR,10aS)-2,7-dihydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl]-1,2-oxazole-5-carboxamide (PubChem CID 68580764) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is N-[4-[[(2R,4aR,10aS)-2,7-dihydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[[(2R,4aR,10aS)-2,7-dihydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl]-1,2-oxazole-5-carboxamide
PubChem CID68580764
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC NameN-[4-[[(2R,4aR,10aS)-2,7-dihydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl]-1,2-oxazole-5-carboxamide
SMILESCC#C[C@@]1(O)CC[C@]2(Cc3ccc(NC(=O)c4ccno4)cc3)c3ccc(O)cc3CC[C@H]2C1
InChIInChI=1S/C28H28N2O4/c1-2-12-27(33)13-14-28(21(18-27)6-5-20-16-23(31)9-10-24(20)28)17-19-3-7-22(8-4-19)30-26(32)25-11-15-29-34-25/h3-4,7-11,15-16,21,31,33H,5-6,13-14,17-18H2,1H3,(H,30,32)/t21-,27+,28+/m0/s1
InChIKeyUQYIAFYKHZBVMK-GJJMEYSYSA-N
XLogP4.61
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[[(2R,4aR,10aS)-2,7-dihydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl]-1,2-oxazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R,4aR,10aS)-2,7-dihydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[4-[[(2R,4aR,10aS)-2,7-dihydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl]-1,2-oxazole-5-carboxamide (CID 68580764) is N-[4-[[(2R,4aR,10aS)-2,7-dihydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-[[(2R,4aR,10aS)-2,7-dihydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[4-[[(2R,4aR,10aS)-2,7-dihydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl]-1,2-oxazole-5-carboxamide is CC#C[C@@]1(O)CC[C@]2(Cc3ccc(NC(=O)c4ccno4)cc3)c3ccc(O)cc3CC[C@H]2C1.
What is the InChIKey of N-[4-[[(2R,4aR,10aS)-2,7-dihydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl]-1,2-oxazole-5-carboxamide?
The InChIKey is UQYIAFYKHZBVMK-GJJMEYSYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-2-12-27(33)13-14-28(21(18-27)6-5-20-16-23(31)9-10-24(20)28)17-19-3-7-22(8-4-19)30-26(32)25-11-15-29-34-25/h3-4,7-11,15-16,21,31,33H,5-6,13-14,17-18H2,1H3,(H,30,32)/t21-,27+,28+/m0/s1.
What are the key properties of N-[4-[[(2R,4aR,10aS)-2,7-dihydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl]-1,2-oxazole-5-carboxamide?
N-[4-[[(2R,4aR,10aS)-2,7-dihydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl]-1,2-oxazole-5-carboxamide has a molecular weight of 456.54 g/mol, XLogP of 4.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2R,4aR,10aS)-2,7-dihydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 68580764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).