(1E)-1-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea

C30H39N7O3 — CID 145338996

IUPAC(1E)-1-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea
SMILESCN1CCC[C@H]1c1nnc2ccc(O[C@@H]3CC[C@H](CNC(=O)/N=C(N)\C=C(/O)C(C)(C)C)c4ccccc43)cn12
InChIInChI=1S/C30H39N7O3/c1-30(2,3)25(38)16-26(31)33-29(39)32-17-19-11-13-24(22-9-6-5-8-21(19)22)40-20-12-14-27-34-35-28(37(27)18-20)23-10-7-15-36(23)4/h5-6,8-9,12,14,16,18-19,23-24,38H,7,10-11,13,15,17H2,1-4H3,(H3,31,32,33,39)/b25-16-/t19-,23+,24-/m1/s1
InChIKeyHHOAQUUVPJWKPE-UULHHSOLSA-N
MW545.69 g/mol
LogP5.05
Rot. Bonds6

About (1E)-1-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea

(1E)-1-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea (PubChem CID 145338996) has the molecular formula C30H39N7O3 and a molecular weight of 545.69 g/mol. Its IUPAC name is (1E)-1-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea.

Molecular Properties

Compound Name(1E)-1-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea
PubChem CID145338996
Molecular FormulaC30H39N7O3
Molecular Weight545.69 g/mol
Exact Mass545.31
IUPAC Name(1E)-1-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea
SMILESCN1CCC[C@H]1c1nnc2ccc(O[C@@H]3CC[C@H](CNC(=O)/N=C(N)\C=C(/O)C(C)(C)C)c4ccccc43)cn12
InChIInChI=1S/C30H39N7O3/c1-30(2,3)25(38)16-26(31)33-29(39)32-17-19-11-13-24(22-9-6-5-8-21(19)22)40-20-12-14-27-34-35-28(37(27)18-20)23-10-7-15-36(23)4/h5-6,8-9,12,14,16,18-19,23-24,38H,7,10-11,13,15,17H2,1-4H3,(H3,31,32,33,39)/b25-16-/t19-,23+,24-/m1/s1
InChIKeyHHOAQUUVPJWKPE-UULHHSOLSA-N
XLogP5.05
TPSA130.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.69
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea?
The IUPAC name of (1E)-1-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea (CID 145338996) is (1E)-1-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea.
What is the SMILES notation for (1E)-1-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea?
The canonical SMILES for (1E)-1-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea is CN1CCC[C@H]1c1nnc2ccc(O[C@@H]3CC[C@H](CNC(=O)/N=C(N)\C=C(/O)C(C)(C)C)c4ccccc43)cn12.
What is the InChIKey of (1E)-1-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea?
The InChIKey is HHOAQUUVPJWKPE-UULHHSOLSA-N. The full InChI is InChI=1S/C30H39N7O3/c1-30(2,3)25(38)16-26(31)33-29(39)32-17-19-11-13-24(22-9-6-5-8-21(19)22)40-20-12-14-27-34-35-28(37(27)18-20)23-10-7-15-36(23)4/h5-6,8-9,12,14,16,18-19,23-24,38H,7,10-11,13,15,17H2,1-4H3,(H3,31,32,33,39)/b25-16-/t19-,23+,24-/m1/s1.
What are the key properties of (1E)-1-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea?
(1E)-1-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea has a molecular weight of 545.69 g/mol, XLogP of 5.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea is sourced from PubChem (CID 145338996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).