(1R,2R,3aS,6aS)-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-[5-(pyridin-2-ylamino)pentylidene]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol

C27H38N2O2 — CID 90858578

IUPAC(1R,2R,3aS,6aS)-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-[5-(pyridin-2-ylamino)pentylidene]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol
SMILESCC#CC[C@@H](C)[C@H](O)C=C[C@@H]1[C@H]2CC(=CCCCCNc3ccccn3)C[C@H]2C[C@H]1O
InChIInChI=1S/C27H38N2O2/c1-3-4-10-20(2)25(30)14-13-23-24-18-21(17-22(24)19-26(23)31)11-6-5-8-15-28-27-12-7-9-16-29-27/h7,9,11-14,16,20,22-26,30-31H,5-6,8,10,15,17-19H2,1-2H3,(H,28,29)/t20-,22+,23-,24+,25-,26-/m1/s1
InChIKeyBJHMIBBZRNHVAT-GFERAKHFSA-N
MW422.61 g/mol
LogP4.96
Rot. Bonds10

About (1R,2R,3aS,6aS)-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-[5-(pyridin-2-ylamino)pentylidene]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol

(1R,2R,3aS,6aS)-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-[5-(pyridin-2-ylamino)pentylidene]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol (PubChem CID 90858578) has the molecular formula C27H38N2O2 and a molecular weight of 422.61 g/mol. Its IUPAC name is (1R,2R,3aS,6aS)-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-[5-(pyridin-2-ylamino)pentylidene]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol.

Molecular Properties

Compound Name(1R,2R,3aS,6aS)-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-[5-(pyridin-2-ylamino)pentylidene]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol
PubChem CID90858578
Molecular FormulaC27H38N2O2
Molecular Weight422.61 g/mol
Exact Mass422.29
IUPAC Name(1R,2R,3aS,6aS)-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-[5-(pyridin-2-ylamino)pentylidene]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol
SMILESCC#CC[C@@H](C)[C@H](O)C=C[C@@H]1[C@H]2CC(=CCCCCNc3ccccn3)C[C@H]2C[C@H]1O
InChIInChI=1S/C27H38N2O2/c1-3-4-10-20(2)25(30)14-13-23-24-18-21(17-22(24)19-26(23)31)11-6-5-8-15-28-27-12-7-9-16-29-27/h7,9,11-14,16,20,22-26,30-31H,5-6,8,10,15,17-19H2,1-2H3,(H,28,29)/t20-,22+,23-,24+,25-,26-/m1/s1
InChIKeyBJHMIBBZRNHVAT-GFERAKHFSA-N
XLogP4.96
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3aS,6aS)-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-[5-(pyridin-2-ylamino)pentylidene]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol?
The IUPAC name of (1R,2R,3aS,6aS)-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-[5-(pyridin-2-ylamino)pentylidene]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol (CID 90858578) is (1R,2R,3aS,6aS)-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-[5-(pyridin-2-ylamino)pentylidene]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol.
What is the SMILES notation for (1R,2R,3aS,6aS)-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-[5-(pyridin-2-ylamino)pentylidene]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol?
The canonical SMILES for (1R,2R,3aS,6aS)-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-[5-(pyridin-2-ylamino)pentylidene]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol is CC#CC[C@@H](C)[C@H](O)C=C[C@@H]1[C@H]2CC(=CCCCCNc3ccccn3)C[C@H]2C[C@H]1O.
What is the InChIKey of (1R,2R,3aS,6aS)-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-[5-(pyridin-2-ylamino)pentylidene]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol?
The InChIKey is BJHMIBBZRNHVAT-GFERAKHFSA-N. The full InChI is InChI=1S/C27H38N2O2/c1-3-4-10-20(2)25(30)14-13-23-24-18-21(17-22(24)19-26(23)31)11-6-5-8-15-28-27-12-7-9-16-29-27/h7,9,11-14,16,20,22-26,30-31H,5-6,8,10,15,17-19H2,1-2H3,(H,28,29)/t20-,22+,23-,24+,25-,26-/m1/s1.
What are the key properties of (1R,2R,3aS,6aS)-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-[5-(pyridin-2-ylamino)pentylidene]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol?
(1R,2R,3aS,6aS)-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-[5-(pyridin-2-ylamino)pentylidene]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol has a molecular weight of 422.61 g/mol, XLogP of 4.96, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3aS,6aS)-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-[5-(pyridin-2-ylamino)pentylidene]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol is sourced from PubChem (CID 90858578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).