(2R,4aS,10aR)-7-[(3-amino-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol

C29H34N2O2 — CID 68580803

IUPAC(2R,4aS,10aR)-7-[(3-amino-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCCC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(Oc4ncccc4N)cc3CC[C@@H]2C1
InChIInChI=1S/C29H34N2O2/c1-2-14-28(32)15-16-29(19-21-7-4-3-5-8-21)23(20-28)11-10-22-18-24(12-13-25(22)29)33-27-26(30)9-6-17-31-27/h3-9,12-13,17-18,23,32H,2,10-11,14-16,19-20,30H2,1H3/t23-,28-,29+/m1/s1
InChIKeyJGHCGPPTFYBHEL-ZPJFYFFZSA-N
MW442.60 g/mol
LogP6.21
Rot. Bonds6

About (2R,4aS,10aR)-7-[(3-amino-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol

(2R,4aS,10aR)-7-[(3-amino-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (PubChem CID 68580803) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is (2R,4aS,10aR)-7-[(3-amino-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.

Molecular Properties

Compound Name(2R,4aS,10aR)-7-[(3-amino-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
PubChem CID68580803
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name(2R,4aS,10aR)-7-[(3-amino-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCCC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(Oc4ncccc4N)cc3CC[C@@H]2C1
InChIInChI=1S/C29H34N2O2/c1-2-14-28(32)15-16-29(19-21-7-4-3-5-8-21)23(20-28)11-10-22-18-24(12-13-25(22)29)33-27-26(30)9-6-17-31-27/h3-9,12-13,17-18,23,32H,2,10-11,14-16,19-20,30H2,1H3/t23-,28-,29+/m1/s1
InChIKeyJGHCGPPTFYBHEL-ZPJFYFFZSA-N
XLogP6.21
TPSA68.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,10aR)-7-[(3-amino-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The IUPAC name of (2R,4aS,10aR)-7-[(3-amino-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (CID 68580803) is (2R,4aS,10aR)-7-[(3-amino-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.
What is the SMILES notation for (2R,4aS,10aR)-7-[(3-amino-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The canonical SMILES for (2R,4aS,10aR)-7-[(3-amino-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is CCC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(Oc4ncccc4N)cc3CC[C@@H]2C1.
What is the InChIKey of (2R,4aS,10aR)-7-[(3-amino-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The InChIKey is JGHCGPPTFYBHEL-ZPJFYFFZSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-2-14-28(32)15-16-29(19-21-7-4-3-5-8-21)23(20-28)11-10-22-18-24(12-13-25(22)29)33-27-26(30)9-6-17-31-27/h3-9,12-13,17-18,23,32H,2,10-11,14-16,19-20,30H2,1H3/t23-,28-,29+/m1/s1.
What are the key properties of (2R,4aS,10aR)-7-[(3-amino-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
(2R,4aS,10aR)-7-[(3-amino-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol has a molecular weight of 442.60 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,10aR)-7-[(3-amino-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is sourced from PubChem (CID 68580803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).