(1R,4S,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

C42H50N2O4 — CID 162802210

IUPAC(1R,4S,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
SMILESCCCC1([C@H]2C[C@H](Cc3ccnc(N)c3)C[C@H]3C#C[C@H](c4ccccc4)c4cc(O)c(OC)cc4CCC(=O)CC(=O)[C@@H]3C2)CCCC1
InChIInChI=1S/C42H50N2O4/c1-3-16-42(17-7-8-18-42)33-22-29(20-28-15-19-44-41(43)23-28)21-31-12-14-35(30-9-5-4-6-10-30)36-27-39(47)40(48-2)24-32(36)11-13-34(45)26-38(46)37(31)25-33/h4-6,9-10,15,19,23-24,27,29,31,33,35,37,47H,3,7-8,11,13,16-18,20-22,25-26H2,1-2H3,(H2,43,44)/t29-,31-,33+,35-,37-/m1/s1
InChIKeyTVNQDYBAKFGSDH-KOPMWOEBSA-N
MW646.87 g/mol
LogP8.24
Rot. Bonds7

About (1R,4S,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

(1R,4S,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (PubChem CID 162802210) has the molecular formula C42H50N2O4 and a molecular weight of 646.87 g/mol. Its IUPAC name is (1R,4S,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione.

Molecular Properties

Compound Name(1R,4S,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
PubChem CID162802210
Molecular FormulaC42H50N2O4
Molecular Weight646.87 g/mol
Exact Mass646.38
IUPAC Name(1R,4S,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
SMILESCCCC1([C@H]2C[C@H](Cc3ccnc(N)c3)C[C@H]3C#C[C@H](c4ccccc4)c4cc(O)c(OC)cc4CCC(=O)CC(=O)[C@@H]3C2)CCCC1
InChIInChI=1S/C42H50N2O4/c1-3-16-42(17-7-8-18-42)33-22-29(20-28-15-19-44-41(43)23-28)21-31-12-14-35(30-9-5-4-6-10-30)36-27-39(47)40(48-2)24-32(36)11-13-34(45)26-38(46)37(31)25-33/h4-6,9-10,15,19,23-24,27,29,31,33,35,37,47H,3,7-8,11,13,16-18,20-22,25-26H2,1-2H3,(H2,43,44)/t29-,31-,33+,35-,37-/m1/s1
InChIKeyTVNQDYBAKFGSDH-KOPMWOEBSA-N
XLogP8.24
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.87
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,4S,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?
The IUPAC name of (1R,4S,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (CID 162802210) is (1R,4S,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione.
What is the SMILES notation for (1R,4S,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?
The canonical SMILES for (1R,4S,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is CCCC1([C@H]2C[C@H](Cc3ccnc(N)c3)C[C@H]3C#C[C@H](c4ccccc4)c4cc(O)c(OC)cc4CCC(=O)CC(=O)[C@@H]3C2)CCCC1.
What is the InChIKey of (1R,4S,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?
The InChIKey is TVNQDYBAKFGSDH-KOPMWOEBSA-N. The full InChI is InChI=1S/C42H50N2O4/c1-3-16-42(17-7-8-18-42)33-22-29(20-28-15-19-44-41(43)23-28)21-31-12-14-35(30-9-5-4-6-10-30)36-27-39(47)40(48-2)24-32(36)11-13-34(45)26-38(46)37(31)25-33/h4-6,9-10,15,19,23-24,27,29,31,33,35,37,47H,3,7-8,11,13,16-18,20-22,25-26H2,1-2H3,(H2,43,44)/t29-,31-,33+,35-,37-/m1/s1.
What are the key properties of (1R,4S,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?
(1R,4S,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione has a molecular weight of 646.87 g/mol, XLogP of 8.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is sourced from PubChem (CID 162802210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).