(2R,4aS,10aR)-4a-benzyl-2-propyl-7-pyrimidin-2-yloxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol

C28H32N2O2 — CID 68582617

IUPAC(2R,4aS,10aR)-4a-benzyl-2-propyl-7-pyrimidin-2-yloxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCCC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(Oc4ncccn4)cc3CC[C@@H]2C1
InChIInChI=1S/C28H32N2O2/c1-2-13-27(31)14-15-28(19-21-7-4-3-5-8-21)23(20-27)10-9-22-18-24(11-12-25(22)28)32-26-29-16-6-17-30-26/h3-8,11-12,16-18,23,31H,2,9-10,13-15,19-20H2,1H3/t23-,27-,28+/m1/s1
InChIKeyKVEOFXOFSCTADU-QPVYNBJUSA-N
MW428.58 g/mol
LogP6.03
Rot. Bonds6

About (2R,4aS,10aR)-4a-benzyl-2-propyl-7-pyrimidin-2-yloxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol

(2R,4aS,10aR)-4a-benzyl-2-propyl-7-pyrimidin-2-yloxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (PubChem CID 68582617) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is (2R,4aS,10aR)-4a-benzyl-2-propyl-7-pyrimidin-2-yloxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.

Molecular Properties

Compound Name(2R,4aS,10aR)-4a-benzyl-2-propyl-7-pyrimidin-2-yloxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
PubChem CID68582617
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name(2R,4aS,10aR)-4a-benzyl-2-propyl-7-pyrimidin-2-yloxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCCC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(Oc4ncccn4)cc3CC[C@@H]2C1
InChIInChI=1S/C28H32N2O2/c1-2-13-27(31)14-15-28(19-21-7-4-3-5-8-21)23(20-27)10-9-22-18-24(11-12-25(22)28)32-26-29-16-6-17-30-26/h3-8,11-12,16-18,23,31H,2,9-10,13-15,19-20H2,1H3/t23-,27-,28+/m1/s1
InChIKeyKVEOFXOFSCTADU-QPVYNBJUSA-N
XLogP6.03
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4aS,10aR)-4a-benzyl-2-propyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68581280
(2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-4-pyridinyl)methoxy]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68580775
(2R,4aS,10aR)-4a-benzyl-7-[(5-methyl-1,2-oxazol-3-yl)methoxy]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68583460
(2R,4aS,10aR)-4a-benzyl-7-hex-5-enoxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68580530
(2R,4aS,10aR)-4a-benzyl-2-(phenoxymethyl)-7-(pyridin-3-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68580770
(2R,4aS,10aR)-7-[[5-[2-(azetidin-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 10186109
6-[[(4bS,7R,8aR)-4b-benzyl-7-(ethoxymethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]oxy]pyridine-3-carboxamide
CID 68580740
(2R,4aS,10aR)-4a-benzyl-2-prop-1-ynyl-7-(pyridin-2-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68580882
(1R,11R,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 140595343
(2R,4aS,10aR)-4a-benzyl-2-but-1-ynyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68581981
(4aS,10aR)-4a-[[3-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
CID 68580823
(1R,11R,13R)-1-benzyl-13-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 140595346

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,10aR)-4a-benzyl-2-propyl-7-pyrimidin-2-yloxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The IUPAC name of (2R,4aS,10aR)-4a-benzyl-2-propyl-7-pyrimidin-2-yloxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (CID 68582617) is (2R,4aS,10aR)-4a-benzyl-2-propyl-7-pyrimidin-2-yloxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.
What is the SMILES notation for (2R,4aS,10aR)-4a-benzyl-2-propyl-7-pyrimidin-2-yloxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The canonical SMILES for (2R,4aS,10aR)-4a-benzyl-2-propyl-7-pyrimidin-2-yloxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is CCC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(Oc4ncccn4)cc3CC[C@@H]2C1.
What is the InChIKey of (2R,4aS,10aR)-4a-benzyl-2-propyl-7-pyrimidin-2-yloxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The InChIKey is KVEOFXOFSCTADU-QPVYNBJUSA-N. The full InChI is InChI=1S/C28H32N2O2/c1-2-13-27(31)14-15-28(19-21-7-4-3-5-8-21)23(20-27)10-9-22-18-24(11-12-25(22)28)32-26-29-16-6-17-30-26/h3-8,11-12,16-18,23,31H,2,9-10,13-15,19-20H2,1H3/t23-,27-,28+/m1/s1.
What are the key properties of (2R,4aS,10aR)-4a-benzyl-2-propyl-7-pyrimidin-2-yloxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
(2R,4aS,10aR)-4a-benzyl-2-propyl-7-pyrimidin-2-yloxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol has a molecular weight of 428.58 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,10aR)-4a-benzyl-2-propyl-7-pyrimidin-2-yloxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is sourced from PubChem (CID 68582617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).